BioLiP

PDB

BioLiP

PDB CCD ID:

X9B

Number of entries in BioLiP:

Chemical formula:

C24 H27 Cl N4 O4

InChI:

InChI=1S/C24H27ClN4O4/c1-24(2,32-4)13-33-18-12-26-10-8-14(18)20-21(19-16(28-20)9-11-27-23(19)30)29-17-7-5-6-15(25)22(17)31-3/h5-8,10,12,28-29H,9,11,13H2,1-4H3,(H,27,30)

InChIKey:

LYHHSOLAJMTQKZ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)(COc1cnccc1c2c(c3c([nH]2)CCNC3=O)Nc4cccc(c4OC)Cl)OC
CACTVS 3.385	COc1c(Cl)cccc1Nc2c([nH]c3CCNC(=O)c23)c4ccncc4OCC(C)(C)OC
ACDLabs 12.01	CC(C)(OC)COc1cnccc1c1[NH]c2CCNC(=O)c2c1Nc1cccc(Cl)c1OC

Name:

(2P)-3-(3-chloro-2-methoxyanilino)-2-[3-(2-methoxy-2-methylpropoxy)pyridin-4-yl]-1,5,6,7-tetrahydro-4H-pyrrolo[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).