BioLiP

PDB

BioLiP

PDB CCD ID:

1GK

Number of entries in BioLiP:

Chemical formula:

C18 H16 N2 O3

InChI:

InChI=1S/C18H16N2O3/c1-12-5-2-3-7-15(12)17(21)13-9-16(19-10-13)18(22)20-11-14-6-4-8-23-14/h2-10,19H,11H2,1H3,(H,20,22)

InChIKey:

UTEGJWUIPAWNBB-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(NCc1occc1)c3cc(C(=O)c2ccccc2C)cn3
OpenEye OEToolkits 1.7.0	Cc1ccccc1C(=O)c2cc([nH]c2)C(=O)NCc3ccco3
CACTVS 3.370	Cc1ccccc1C(=O)c2c[nH]c(c2)C(=O)NCc3occc3

Name:

N-(furan-2-ylmethyl)-4-[(2-methylphenyl)carbonyl]-1H-pyrrole-2-carboxamide

ChEMBL:

CHEMBL1171204

ZINC:

ZINC000001403973

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).