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BioLiP

PDB CCD ID: 91H
Number of entries in BioLiP: 1
Chemical formula: C25 H25 Cl N4 O4 S
InChI: InChI=1S/C25H25ClN4O4S/c1-14-4-2-7-19(26)21(14)30-23(32)20-13-27-25(35-20)29-18-6-3-5-16(12-18)22(31)28-17-10-8-15(9-11-17)24(33)34/h2-7,12-13,15,17H,8-11H2,1H3,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t15-,17-
InChIKey: AJRURWGSRUYOQL-JCNLHEQBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CC[C@@H](CC4)C(O)=O)nc2
OpenEye OEToolkits 2.0.6Cc1cccc(c1NC(=O)c2cnc(s2)Nc3cccc(c3)C(=O)NC4CCC(CC4)C(=O)O)Cl
CACTVS 3.385Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[CH]4CC[CH](CC4)C(O)=O)nc2
Name:4-[[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylamino]cyclohexane-1-carboxylic acid
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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