BioLiP

PDB

BioLiP

PDB CCD ID:

OTV

Number of entries in BioLiP:

Chemical formula:

C18 H17 Cl F3 N3 O

InChI:

InChI=1S/C18H17ClF3N3O/c1-10-2-3-23-9-16(10)25-17(26)6-11-4-12(19)7-13(5-11)24-15-8-14(15)18(20,21)22/h2-5,7,9,14-15,24H,6,8H2,1H3,(H,25,26)/t14-,15+/m1/s1

InChIKey:

ROXLXWPALVCDCD-CABCVRRESA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[C@H]3C[C@H]3C(F)(F)F)c2
ACDLabs 12.01	O=C(Nc1cnccc1C)Cc1cc(NC2CC2C(F)(F)F)cc(Cl)c1
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)N[C@H]3C[C@H]3C(F)(F)F
CACTVS 3.385	Cc1ccncc1NC(=O)Cc2cc(Cl)cc(N[CH]3C[CH]3C(F)(F)F)c2
OpenEye OEToolkits 2.0.7	Cc1ccncc1NC(=O)Cc2cc(cc(c2)Cl)NC3CC3C(F)(F)F

Name:

2-(3-chloro-5-{[(1S,2R)-2-(trifluoromethyl)cyclopropyl]amino}phenyl)-N-(4-methylpyridin-3-yl)acetamide

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).