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BioLiP

PDB CCD ID: M91
Number of entries in BioLiP: 1
Chemical formula: C34 H49 N5 O6 S
InChI: InChI=1S/C34H49N5O6S/c1-46-23-28(32(42)36-27(20-24-10-4-2-5-11-24)29(40)22-39-17-9-8-14-31(39)41)37-33(43)30(21-25-12-6-3-7-13-25)45-34(44)38-18-15-26(35)16-19-38/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-,29-,30-/m0/s1
InChIKey: HYLLVLPQGWZUHR-KRCBVYEFSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0CSC[C@@H](C(=O)N[C@@H](CC1CCCCC1)[C@H](CN2C=CC=CC2=O)O)NC(=O)[C@H](Cc3ccccc3)OC(=O)N4CCC(CC4)N
OpenEye OEToolkits 1.7.0CSCC(C(=O)NC(CC1CCCCC1)C(CN2C=CC=CC2=O)O)NC(=O)C(Cc3ccccc3)OC(=O)N4CCC(CC4)N
ACDLabs 12.01O=C1C=CC=CN1CC(O)C(NC(=O)C(NC(=O)C(OC(=O)N2CCC(N)CC2)Cc3ccccc3)CSC)CC4CCCCC4
CACTVS 3.370CSC[CH](NC(=O)[CH](Cc1ccccc1)OC(=O)N2CC[CH](N)CC2)C(=O)N[CH](CC3CCCCC3)[CH](O)CN4C=CC=CC4=O
CACTVS 3.370CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N2CC[C@@H](N)CC2)C(=O)N[C@@H](CC3CCCCC3)[C@@H](O)CN4C=CC=CC4=O
Name:(2S)-1-{[(2R)-1-{[(2S,3S)-1-cyclohexyl-3-hydroxy-4-(2-oxopyridin-1(2H)-yl)butan-2-yl]amino}-3-(methylsulfanyl)-1-oxopropan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl 4-aminopiperidine-1-carboxylate
ChEMBL: CHEMBL116427
ZINC: ZINC000027105955
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).
  • 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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