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P53 CBS

CAT: 0931-T80233-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T80233-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
721963-21-9
Target
MDM-2/p53
Related Pathways
Apoptosis
Bioactivity
P53 CBS (p53 Consensus Binding Sequence), a biologically active peptide, functions as the p53 consensus DNA binding site.
Smiles
C([C@@H](C(N[C@@H](CC=1C=2C(NC1)=CC=CC2)C(NCC(N[C@@H](CC3=CC=C(O)C=C3)C(N[C@@H](CC4=CC=C(O)C=C4)C(N[C@@H](CC5=CC=C(O)C=C5)C(O)=O)=O)=O)=O)=O)=O)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC6=CC=C(O)C=C6)NC([C@H](CC7=CC=C(O)C=C7)NC([C@H](CC8=CC=C(O)C=C8)NC(CNC([C@H](CC=9C=%10C(NC9)=CC=CC%10)NC([C@H](CC=%11C=%12C(NC%11)=CC=CC%12)NC([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CCCNC(=N)N)N)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CS)=O)=O)=O)=O)=O)=O)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CCCNC(=N)N)=O)CS)=O)C=%13C=%14C(NC%13)=CC=CC%14
Molecular Formula
C144H184N42O27S2
Molecular Weight
2999.4
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Arg-Arg-Arg-Cys-Trp-Trp-Gly-Tyr-Tyr-Tyr-Arg-Arg-Arg-Cys-Trp-Trp-Gly-Tyr-Tyr-Tyr-OH
CAS Number721963-21-9
PubChem CID168510657
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Molecular FormulaC144H184N42O27S2
Molecular Weight2999.4
XLogP0.6
Topological Polar Surface Area1170
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count36
Rotatable Bond Count91
Heavy Atom Count215
Formal Charge0
Complexity6780
SMILES
C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC5=CC=C(C=C5)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N[C@@H](CC8=CNC9=CC=CC=C98)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C144H184N42O27S2/c145-97(19-9-53-158-139(146)147)121(195)172-102(24-10-54-159-140(148)149)124(198)174-105(27-13-57-162-143(154)155)127(201)185-117(75-214)136(210)182-114(67-85-71-166-100-22-7-3-17-95(85)100)134(208)180-112(65-83-69-164-98-20-5-1-15-93(83)98)122(196)168-73-119(193)170-107(59-77-29-41-87(187)42-30-77)129(203)177-110(62-80-35-47-90(190)48-36-80)132(206)179-109(61-79-33-45-89(189)46-34-79)131(205)176-104(26-12-56-161-142(152)153)126(200)173-103(25-11-55-160-141(150)151)125(199)175-106(28-14-58-163-144(156)157)128(202)186-118(76-215)137(211)183-115(68-86-72-167-101-23-8-4-18-96(86)101)135(209)181-113(66-84-70-165-99-21-6-2-16-94(84)99)123(197)169-74-120(194)171-108(60-78-31-43-88(188)44-32-78)130(204)178-111(63-81-37-49-91(191)50-38-81)133(207)184-116(138(212)213)64-82-39-51-92(192)52-40-82/h1-8,15-18,20-23,29-52,69-72,97,102-118,164-167,187-192,214-215H,9-14,19,24-28,53-68,73-76,145H2,(H,168,196)(H,169,197)(H,170,193)(H,171,194)(H,172,195)(H,173,200)(H,174,198)(H,175,199)(H,176,205)(H,177,203)(H,178,204)(H,179,206)(H,180,208)(H,181,209)(H,182,210)(H,183,211)(H,184,207)(H,185,201)(H,186,202)(H,212,213)(H4,146,147,158)(H4,148,149,159)(H4,150,151,160)(H4,152,153,161)(H4,154,155,162)(H4,156,157,163)/t97-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-/m0/s1
InChIKey
JUMBSSVFFQMBCS-UARLQGAOSA-N
Chemical Structure
2D Structure
2D structure of H-Arg-Arg-Arg-Cys-Trp-Trp-Gly-Tyr-Tyr-Tyr-Arg-Arg-Arg-Cys-Trp-Trp-Gly-Tyr-Tyr-Tyr-OH
CAS: 721963-21-9
CID: 168510657
Formula: C144H184N42O27S2
MW: 2999.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2999.4
XLogP30.6
Hydrogen Bond Donor Count51
Hydrogen Bond Acceptor Count36
Rotatable Bond Count91
Exact Mass2998.3791060
Monoisotopic Mass2997.3757511
Topological Polar Surface Area1170 Ų
Heavy Atom Count215
Formal Charge0
Complexity6780
Isotope Atom Count0
Defined Atom Stereocenter Count18
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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