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BioLiP

PDB CCD ID: BXV
Number of entries in BioLiP: 1
Chemical formula: C21 H21 F3 N2 O5
InChI: InChI=1S/C21H21F3N2O5/c22-21(23,24)31-18-11-5-15(6-12-18)26-20(29)25-14-3-9-17(10-4-14)30-16-7-1-13(2-8-16)19(27)28/h1-2,5-8,11-12,14,17H,3-4,9-10H2,(H,27,28)(H2,25,26,29)/t14-,17-
InChIKey: XDVFKCZZXOGEMN-CZIWCDLHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(ccc1C(=O)O)OC2CCC(CC2)NC(=O)Nc3ccc(cc3)OC(F)(F)F
ACDLabs 12.01FC(F)(F)Oc1ccc(cc1)NC(NC2CCC(CC2)Oc3ccc(cc3)C(O)=O)=O
CACTVS 3.385OC(=O)c1ccc(O[CH]2CC[CH](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
CACTVS 3.385OC(=O)c1ccc(O[C@@H]2CC[C@H](CC2)NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc1
Name:4-{[trans-4-({[4-(trifluoromethoxy)phenyl]carbamoyl}amino)cyclohexyl]oxy}benzoic acid
ChEMBL: CHEMBL2397148
ZINC: ZINC000102712860
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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