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BioLiP

PDB CCD ID: 4ZX
Number of entries in BioLiP: 1
Chemical formula: C28 H34 Cl N5 O4 S
InChI: InChI=1S/C28H34ClN5O4S/c29-25-16-26-19(13-27(35)32-26)12-24(25)28(36)31-21-14-22-6-7-23(15-21)34(22)39(37,38)33-10-8-20(9-11-33)30-17-18-4-2-1-3-5-18/h1-5,12,16,20-23,30H,6-11,13-15,17H2,(H,31,36)(H,32,35)/t21-,22+,23-
InChIKey: SSDPURPCLGSTBN-NUNAXRQHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3[C@@H]4CC[C@H]3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6
CACTVS 3.385Clc1cc2NC(=O)Cc2cc1C(=O)N[CH]3C[CH]4CC[CH](C3)N4[S](=O)(=O)N5CC[CH](CC5)NCc6ccccc6
OpenEye OEToolkits 1.9.2c1ccc(cc1)CNC2CCN(CC2)S(=O)(=O)N3C4CCC3CC(C4)NC(=O)c5cc6c(cc5Cl)NC(=O)C6
CACTVS 3.385Clc1cc2NC(=O)Cc2cc1C(=O)N[C@@H]3C[C@@H]4CC[C@H](C3)N4[S](=O)(=O)N5CC[C@H](CC5)NCc6ccccc6
Name:6-chloranyl-2-oxidanylidene-N-[(1S,5R)-8-[4-[(phenylmethyl)amino]piperidin-1-yl]sulfonyl-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-carboxamide
ChEMBL: CHEMBL3798468
ZINC: ZINC000263621057
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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