BioLiP

PDB

BioLiP

PDB CCD ID:

R0P

Number of entries in BioLiP:

Chemical formula:

C21 H23 N5 O3 S

InChI:

InChI=1S/C21H23N5O3S/c1-30(28,29)10-2-9-24-17(11-15-12-22-7-5-18(15)24)14-25-20-13-23-8-6-19(20)26(21(25)27)16-3-4-16/h5-8,11-13,16H,2-4,9-10,14H2,1H3

InChIKey:

HPUMCVZMWTYLTM-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[S](=O)(=O)CCCn1c(CN2C(=O)N(C3CC3)c4ccncc24)cc5cnccc15
OpenEye OEToolkits 2.0.7	CS(=O)(=O)CCCn1c2ccncc2cc1CN3c4cnccc4N(C3=O)C5CC5
ACDLabs 12.01	C(N3C(N(C1CC1)c2c3cncc2)=O)c5cc4cnccc4n5CCCS(C)(=O)=O

Name:

1-cyclopropyl-3-({1-[3-(methylsulfonyl)propyl]-1H-pyrrolo[3,2-c]pyridin-2-yl}methyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

ChEMBL:

CHEMBL4639912

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).