BioLiP

PDB

BioLiP

PDB CCD ID:

A1IEZ

Number of entries in BioLiP:

Chemical formula:

C22 H22 Cl F N4 O3

InChI:

InChI=1S/C22H22ClFN4O3/c1-30-9-7-12-10-26-22(29)17-18(12)28-19(13-6-8-25-11-15(13)24)20(17)27-16-5-3-4-14(23)21(16)31-2/h3-6,8,11-12,27-28H,7,9-10H2,1-2H3,(H,26,29)/t12-/m0/s1

InChIKey:

NWFNHJAIYLFGHU-LBPRGKRZSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
CACTVS 3.385	COCC[CH]1CNC(=O)c2c1[nH]c(c2Nc3cccc(Cl)c3OC)c4ccncc4F
OpenEye OEToolkits 2.0.7	COCCC1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F
OpenEye OEToolkits 2.0.7	COCC[C@H]1CNC(=O)c2c1[nH]c(c2Nc3cccc(c3OC)Cl)c4ccncc4F

Name:

(7~{S})-3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-(3-fluoranylpyridin-4-yl)-7-(2-methoxyethyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

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).