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BioLiP

PDB CCD ID: IA1
Number of entries in BioLiP: 1
Chemical formula: C32 H36 Cl N3 O5 S
InChI: InChI=1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)
InChIKey: NFDFTMICKVDYLQ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1cc(c2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(c(s3)CCC4CCCCC4)c5cc(c(cc5OC)Cl)OC)C
CACTVS 3.385COc1cc(c(OC)cc1Cl)c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(O)=O)sc2CCC5CCCCC5
Name:2-[2-[[4-(4-chloranyl-2,5-dimethoxy-phenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethyl-indol-1-yl]ethanoic acid
ChEMBL: CHEMBL3302616
ZINC: ZINC000003941149
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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