BioLiP

PDB

BioLiP

PDB CCD ID:

A1JBI

Number of entries in BioLiP:

Chemical formula:

C24 H25 Cl N4 O5

InChI:

InChI=1S/C24H25ClN4O5/c1-31-23-16(25)3-2-4-18(23)29-22-20-17(6-8-27-24(20)30)28-21(22)15-5-7-26-11-19(15)34-13-14-12-32-9-10-33-14/h2-5,7,11,14,28-29H,6,8-10,12-13H2,1H3,(H,27,30)/t14-/m0/s1

InChIKey:

VYQVHWNNPKOJEA-AWEZNQCLSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OCC5COCCO5)CCNC3=O
OpenEye OEToolkits 2.0.7	COc1c(cccc1Cl)Nc2c3c([nH]c2c4ccncc4OC[C@@H]5COCCO5)CCNC3=O
CACTVS 3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[C@@H]5COCCO5
CACTVS 3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OC[CH]5COCCO5

Name:

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

ChEMBL:

CHEMBL6068074

DrugBank:

DB21667

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).