BioLiP

PDB

BioLiP

PDB CCD ID:

0NH

Number of entries in BioLiP:

Chemical formula:

C15 H19 N5 O2 S

InChI:

InChI=1S/C15H19N5O2S/c1-15(4-7-19(8-5-15)23(2,21)22)20-10-18-12-9-17-14-11(13(12)20)3-6-16-14/h3,6,9-10H,4-5,7-8H2,1-2H3,(H,16,17)

InChIKey:

NWNODCMQDYQNDW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=S(=O)(N4CCC(n1c2c3ccnc3ncc2nc1)(CC4)C)C
CACTVS 3.370	CC1(CCN(CC1)[S](C)(=O)=O)n2cnc3cnc4[nH]ccc4c23
OpenEye OEToolkits 1.7.6	CC1(CCN(CC1)S(=O)(=O)C)n2cnc3c2c4cc[nH]c4nc3

Name:

1-[4-methyl-1-(methylsulfonyl)piperidin-4-yl]-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine

ChEMBL:

CHEMBL2152409

ZINC:

ZINC000095575400

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).