BioLiP

PDB

BioLiP

PDB CCD ID:

NLL

Number of entries in BioLiP:

Chemical formula:

C16 H16 N4 O

InChI:

InChI=1S/C16H16N4O/c17-8-11-1-3-12(4-2-11)10-20-6-5-13-7-14(15(18)21)9-19-16(13)20/h1-7,9H,8,10,17H2,(H2,18,21)

InChIKey:

MIOHMKDSCXKJEP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc(ccc1CN)Cn2ccc3c2ncc(c3)C(=O)N
CACTVS 3.385	NCc1ccc(Cn2ccc3cc(cnc23)C(N)=O)cc1

Name:

1-[[4-(aminomethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-5-carboxamide

ChEMBL:

CHEMBL5281871

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).