BioLiP

PDB

BioLiP

PDB CCD ID:

ZVB

Number of entries in BioLiP:

Chemical formula:

C10 H12 N2

InChI:

InChI=1S/C10H12N2/c1-7(2)9-6-10-8(12-9)4-3-5-11-10/h3-7,12H,1-2H3

InChIKey:

OKEHFANNANVSEO-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CC(C)c1cc2c([nH]1)cccn2
ACDLabs 12.01	CC(C)c1cc2ncccc2[NH]1
CACTVS 3.385	CC(C)c1[nH]c2cccnc2c1

Name:

2-(propan-2-yl)-1H-pyrrolo[3,2-b]pyridine

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).