BioLiP

PDB

BioLiP

PDB CCD ID:

Z6P

Number of entries in BioLiP:

Chemical formula:

C24 H22 F2 N4 O3

InChI:

InChI=1S/C24H22F2N4O3/c1-12-6-18(30-24(33)21(31)13-7-15(25)10-16(26)8-13)4-5-19(12)14-9-20(22(27)28-11-14)23(32)29-17-2-3-17/h4-11,17,21,31H,2-3H2,1H3,(H2,27,28)(H,29,32)(H,30,33)/t21-/m1/s1

InChIKey:

ZAEWPVUVQVUGEE-OAQYLSRUSA-N

SMILES:

Software	SMILES
CACTVS 3.385	Cc1cc(NC(=O)[CH](O)c2cc(F)cc(F)c2)ccc1c3cnc(N)c(c3)C(=O)NC4CC4
ACDLabs 12.01	O=C(NC1CC1)c1cc(cnc1N)c1ccc(NC(=O)C(O)c2cc(F)cc(F)c2)cc1C
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2cc(c(nc2)N)C(=O)NC3CC3)NC(=O)[C@@H](c4cc(cc(c4)F)F)O
CACTVS 3.385	Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1c3cnc(N)c(c3)C(=O)NC4CC4
OpenEye OEToolkits 2.0.7	Cc1cc(ccc1c2cc(c(nc2)N)C(=O)NC3CC3)NC(=O)C(c4cc(cc(c4)F)F)O

Name:

2-amino-N-cyclopropyl-5-(4-{[(2R)-2-(3,5-difluorophenyl)-2-hydroxyacetyl]amino}-2-methylphenyl)pyridine-3-carboxamide

ChEMBL:

CHEMBL4869882

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).