BioLiP

PDB

BioLiP

PDB CCD ID:

O3P

Number of entries in BioLiP:

Chemical formula:

C17 H22 N4 O

InChI:

InChI=1S/C17H22N4O/c1-3-17(22)20-15-6-4-5-13(9-15)16-11-19-10-14(16)12-21(2)8-7-18/h3-6,9-11,19H,1,7-8,12,18H2,2H3,(H,20,22)

InChIKey:

HVDMIAFOVVMNJF-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CN(CCN)Cc1c[nH]cc1c2cccc(NC(=O)C=C)c2
ACDLabs 12.01	C(N)CN(C)Cc2cncc2c1cccc(c1)NC([C@H]=C)=O
OpenEye OEToolkits 2.0.7	CN(CCN)Cc1c[nH]cc1c2cccc(c2)NC(=O)C=C

Name:

N-[3-(4-{[(2-aminoethyl)(methyl)amino]methyl}-1H-pyrrol-3-yl)phenyl]prop-2-enamide

ChEMBL:

CHEMBL4463793

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).