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BioLiP

PDB CCD ID: 90W
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl N4 O3 S
InChI: InChI=1S/C24H25ClN4O3S/c1-14-4-2-7-19(25)21(14)29-23(32)20-13-26-24(33-20)28-17-6-3-5-15(12-17)22(31)27-16-8-10-18(30)11-9-16/h2-7,12-13,16,18,30H,8-11H2,1H3,(H,26,28)(H,27,31)(H,29,32)/t16-,18-
InChIKey: VWWJBXPDCCAIJW-SAABIXHNSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@H](O)CC4)nc2
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](O)CC4)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)O)Cl
Name:~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[(4-oxidanylcyclohexyl)carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
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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