PBC-264   

GtoPdb Ligand ID: 3948

Synonyms: pBC 264 | propionyl-BC264
2D Structure
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SMILES / InChI / InChIKey
Canonical SMILES CCCCC(NC(=O)C(Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)CC)NCC(=O)C(=O)NC(C(=O)NC(=O)C(NC(=O)C(NC(=O)C(CCCC)NC)CC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
Isomeric SMILES CCCC[C@H](NC(=O)[C@H](Cc1ccc(cc1)OS(=O)(=O)O)NC(=O)CC)NCC(=O)C(=O)N[C@H](C(=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCC)NC)CC(=O)O)Cc1ccccc1)Cc1c[nH]c2c1cccc2
InChI InChI=1S/C51H67N9O14S/c1-5-8-18-37(52-4)46(65)57-41(28-45(63)64)47(66)56-39(25-31-15-11-10-12-16-31)49(68)60-50(69)40(27-33-29-53-36-19-14-13-17-35(33)36)58-51(70)42(61)30-54-43(20-9-6-2)59-48(67)38(55-44(62)7-3)26-32-21-23-34(24-22-32)74-75(71,72)73/h10-17,19,21-24,29,37-41,43,52-54H,5-9,18,20,25-28,30H2,1-4H3,(H,55,62)(H,56,66)(H,57,65)(H,58,70)(H,59,67)(H,63,64)(H,60,68,69)(H,71,72,73)/t37-,38-,39-,40-,41-,43-/m0/s1
InChI Key VNNMDTHCFFZSSJ-HWQWZYBXSA-N
Classification
Compound class Peptide or derivative
IUPAC Name
(3S)-4-[[(2S)-1-[[(2S)-3-(1H-indol-3-yl)-2-[[2-oxo-3-[[(1S)-1-[[(2S)-2-(propanoylamino)-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]propanoyl]amino]propanoyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-methylaminohexanoyl]amino]-4-oxobutanoic acid
Synonyms
pBC 264 | propionyl-BC264
Database Links
CAS Registry No. 131167-65-2
GtoPdb PubChem SID 178100775
PubChem CID 5491702
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