BioLiP

PDB

BioLiP

PDB CCD ID:

R8C

Number of entries in BioLiP:

Chemical formula:

C24 H19 F4 N3 O2

InChI:

InChI=1S/C24H19F4N3O2/c1-15(30-23(32)24(26,27)28)22(16-5-3-2-4-6-16)33-20-11-12-21-17(13-20)14-29-31(21)19-9-7-18(25)8-10-19/h2-15,22H,1H3,(H,30,32)/t15-,22-/m0/s1

InChIKey:

UITKQZZSZUEHEA-NYHFZMIOSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	C[C@@H]([C@@H](c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
CACTVS 3.385	C[CH](NC(=O)C(F)(F)F)[CH](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4
OpenEye OEToolkits 1.7.6	CC(C(c1ccccc1)Oc2ccc3c(c2)cnn3c4ccc(cc4)F)NC(=O)C(F)(F)F
ACDLabs 12.01	CC(C(Oc1cc2c(cc1)n(nc2)c3ccc(F)cc3)c4ccccc4)NC(=O)C(F)(F)F
CACTVS 3.385	C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2n(ncc2c1)c3ccc(F)cc3)c4ccccc4

Name:

2,2,2-trifluoro-N-[(1R,2S)-1-{[1-(4-fluorophenyl)-1H-indazol-5-yl]oxy}-1-phenylpropan-2-yl]acetamide

ChEMBL:

CHEMBL3915997

ZINC:

ZINC000114682226

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).