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BioLiP

PDB CCD ID: J8C
Number of entries in BioLiP: 4
Chemical formula: C29 H35 F3 N2 O3
InChI: InChI=1S/C29H35F3N2O3/c1-3-21-14-23(10-11-24(21)15-34-16-25(17-34)28(35)36)19(2)33-37-18-20-9-12-26(22-7-5-4-6-8-22)27(13-20)29(30,31)32/h9-14,22,25H,3-8,15-18H2,1-2H3,(H,35,36)/b33-19+
InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCc1cc(ccc1CN2CC(C2)C(O)=O)C(C)=NOCc3ccc(C4CCCCC4)c(c3)C(F)(F)F
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CC(C2)C(=O)O)C(=NOCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)C
OpenEye OEToolkits 2.0.7CCc1cc(ccc1CN2CC(C2)C(=O)O)/C(=N/OCc3ccc(c(c3)C(F)(F)F)C4CCCCC4)/C
CACTVS 3.385CCc1cc(ccc1CN2CC(C2)C(O)=O)/C(C)=N/OCc3ccc(C4CCCCC4)c(c3)C(F)(F)F
Name:1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid
ChEMBL: CHEMBL2336071
DrugBank: DB12371
ZINC: ZINC000006717453
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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