BioLiP

PDB

BioLiP

PDB CCD ID:

A1ILZ

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl N4 O4

InChI:

InChI=1S/C24H25ClN4O4/c1-31-23-16(25)5-2-6-18(23)29-22-20-17(8-10-27-24(20)30)28-21(22)15-7-9-26-12-19(15)33-13-14-4-3-11-32-14/h2,5-7,9,12,14,28-29H,3-4,8,10-11,13H2,1H3,(H,27,30)/t14-/m1/s1

InChIKey:

FDWHIPNBDNBCNI-CQSZACIVSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@H]5CCCO5
OpenEye OEToolkits 2.0.7	COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@H]5CCCO5)CCNC3=O
OpenEye OEToolkits 2.0.7	COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5CCCO5)CCNC3=O
CACTVS 3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5CCCO5

Name:

3-[(3-chloranyl-2-methoxy-phenyl)amino]-2-[3-[[(2~{R})-oxolan-2-yl]methoxy]pyridin-4-yl]-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).