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Abaecin

CAT: 0931-T80395-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80395-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
123997-18-2
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
Abaecin, an antibacterial peptide, exhibits selective efficacy against an Apidaecin-resistant strain of Xanthomonas [1].
Molecular Formula
C187H270N48O43
Molecular Weight
3878.44
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Abaecin
CAS Number123997-18-2
PubChem CID177669137
IUPAC Name(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-5-amino-2-[[2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC187H270N48O43
Molecular Weight3878
XLogP-5.7
Topological Polar Surface Area1400
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count48
Rotatable Bond Count107
Heavy Atom Count278
Formal Charge0
Complexity9710
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@@H]7CCCN7C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)CNC(=O)[C@@H]8CCCN8C(=O)[C@H](CC9=CC=CC=C9)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)N
InChI
InChI=1S/C187H270N48O43/c1-10-105(8)154(174(266)212-119(46-22-24-74-188)160(252)217-130(94-112-97-202-117-45-21-20-44-115(112)117)181(273)231-83-32-54-137(231)168(260)211-122(69-72-144(192)240)158(250)203-98-150(246)209-132(185(277)278)93-111-62-66-114(238)67-63-111)224-161(253)120(47-23-25-75-189)210-167(259)136-53-33-84-232(136)182(274)131(96-147(195)243)218-162(254)125(90-107-38-14-11-15-39-107)215-166(258)135-52-28-78-226(135)151(247)101-206-157(249)121(68-71-143(191)239)208-149(245)100-205-165(257)134-51-30-80-228(134)180(272)129(92-109-42-18-13-19-43-109)221-175(267)155(106(9)236)225-173(265)142-59-35-85-233(142)179(271)128(91-108-40-16-12-17-41-108)220-171(263)139-56-31-81-229(139)176(268)123(49-27-77-201-187(198)199)213-159(251)118(48-26-76-200-186(196)197)207-148(244)99-204-164(256)133-50-29-79-227(133)177(269)124(70-73-145(193)241)214-169(261)140-57-36-86-234(140)184(276)153(104(6)7)223-163(255)126(95-146(194)242)216-170(262)138-55-34-82-230(138)178(270)127(88-102(2)3)219-172(264)141-58-37-87-235(141)183(275)152(103(4)5)222-156(248)116(190)89-110-60-64-113(237)65-61-110/h11-21,38-45,60-67,97,102-106,116,118-142,152-155,202,236-238H,10,22-37,46-59,68-96,98-101,188-190H2,1-9H3,(H2,191,239)(H2,192,240)(H2,193,241)(H2,194,242)(H2,195,243)(H,203,250)(H,204,256)(H,205,257)(H,206,249)(H,207,244)(H,208,245)(H,209,246)(H,210,259)(H,211,260)(H,212,266)(H,213,251)(H,214,261)(H,215,258)(H,216,262)(H,217,252)(H,218,254)(H,219,264)(H,220,263)(H,221,267)(H,222,248)(H,223,255)(H,224,253)(H,225,265)(H,277,278)(H4,196,197,200)(H4,198,199,201)/t105-,106+,116-,118-,119-,120-,121-,122-,123-,124-,125-,126-,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,152-,153-,154-,155-/m0/s1
InChIKey
OFRYIYNHPBGKNX-TVQWOGRYSA-N
Chemical Structure
2D Structure
2D structure of Abaecin
CAS: 123997-18-2
CID: 177669137
Formula: C187H270N48O43
MW: 3878
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight3878
XLogP3-5.7
Hydrogen Bond Donor Count42
Hydrogen Bond Acceptor Count48
Rotatable Bond Count107
Exact Mass3877.0449943
Monoisotopic Mass3876.0416394
Topological Polar Surface Area1400 Ų
Heavy Atom Count278
Formal Charge0
Complexity9710
Isotope Atom Count0
Defined Atom Stereocenter Count32
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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