SEQ2FUN

BioLiP

PDB CCD ID: 5VC
Number of entries in BioLiP: 1
Chemical formula: C22 H21 Cl F N3 O3 S
InChI: InChI=1S/C22H21ClFN3O3S/c23-16-4-2-5-17(19(16)24)30-15-7-9-22(10-8-15,20(28)29)13-14-3-1-6-18(26-14)27-21-25-11-12-31-21/h1-6,11-12,15H,7-10,13H2,(H,28,29)(H,25,26,27)/t15-,22-
InChIKey: LCVIRAZGMYMNNT-VVONHTQRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4c1cc(nc(c1)Nc2nccs2)CC3(CCC(CC3)Oc4cccc(c4F)Cl)C(=O)O
CACTVS 3.385OC(=O)[C]1(CC[CH](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
CACTVS 3.385OC(=O)[C@]1(CC[C@@H](CC1)Oc2cccc(Cl)c2F)Cc3cccc(Nc4sccn4)n3
Name:4-(3-chloranyl-2-fluoranyl-phenoxy)-1-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]cyclohexane-1-carboxylic acid;
MK-5108
ChEMBL: CHEMBL3600873
DrugBank: DB12556
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).