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BioLiP

PDB CCD ID: 7PW
Number of entries in BioLiP: 4
Chemical formula: C32 H22 F3 N5 O2
InChI: InChI=1S/C32H22F3N5O2/c33-25-12-10-20(11-13-25)24-16-26(34)29(27(35)17-24)28(18-40-15-14-36-19-40)37-30(41)21-6-8-23(9-7-21)32-39-38-31(42-32)22-4-2-1-3-5-22/h1-17,19,28H,18H2,(H,37,41)/t28-/m0/s1
InChIKey: VZHXYQRJRDRVFA-NDEPHWFRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Fc1ccc(cc1)c2cc(F)c([CH](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
ACDLabs 12.01Fc1ccc(cc1)c1cc(F)c(c(F)c1)C(Cn1ccnc1)NC(=O)c1ccc(cc1)c1nnc(o1)c1ccccc1
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)NC(Cn4ccnc4)c5c(cc(cc5F)c6ccc(cc6)F)F
OpenEye OEToolkits 2.0.7c1ccc(cc1)c2nnc(o2)c3ccc(cc3)C(=O)N[C@@H](Cn4ccnc4)c5c(cc(cc5F)c6ccc(cc6)F)F
CACTVS 3.385Fc1ccc(cc1)c2cc(F)c([C@H](Cn3ccnc3)NC(=O)c4ccc(cc4)c5oc(nn5)c6ccccc6)c(F)c2
Name:N-[(1R)-2-(1H-imidazol-1-yl)-1-(3,4',5-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-4-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
ChEMBL: CHEMBL4276822
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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