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BioLiP Library

PDB CCD ID: 595
Number of entries in BioLiP: 4
Chemical formula: C35 H46 N4 O6 S
InChI: InChI=1S/C35H46N4O6S/c1-25(2)22-23-39(46(43,44)31-20-18-29(36)19-21-31)30(24-40)17-11-12-26(3)37-34(41)33(38-35(42)45-4)32(27-13-7-5-8-14-27)28-15-9-6-10-16-28/h5-10,13-16,18-21,24-26,30,32-33H,11-12,17,22-23,36H2,1-4H3,(H,37,41)(H,38,42)/t26-,30-,33-/m0/s1
InChIKey: JSZGHYRPBNJGPM-ZMAXYJRFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CC(C)CCN(C(CCCC(C)NC(=O)C(C(c1ccccc1)c2ccccc2)NC(=O)OC)C=O)S(=O)(=O)c3ccc(cc3)N
CACTVS 3.370COC(=O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)N[CH](C)CCC[CH](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3
CACTVS 3.370COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)C(=O)N[C@@H](C)CCC[C@@H](C=O)N(CCC(C)C)[S](=O)(=O)c3ccc(N)cc3
OpenEye OEToolkits 1.7.0C[C@@H](CCC[C@@H](C=O)[N@@](CCC(C)C)S(=O)(=O)c1ccc(cc1)N)NC(=O)[C@H](C(c2ccccc2)c3ccccc3)NC(=O)OC
ACDLabs 12.01O=S(=O)(N(C(C=O)CCCC(NC(=O)C(NC(=O)OC)C(c1ccccc1)c2ccccc2)C)CCC(C)C)c3ccc(N)cc3
Name:N-[(1S,5S)-5-{[(4-aminophenyl)sulfonyl](3-methylbutyl)amino}-1-methyl-6-oxohexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
ZINC: ZINC000058649399
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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