BioLiP

PDB

BioLiP

PDB CCD ID:

4QW

Number of entries in BioLiP:

Chemical formula:

C14 H14 N4

InChI:

InChI=1S/C14H14N4/c1-18-10-16-9-13(18)7-11-4-6-17-14(11)12-3-2-5-15-8-12/h2-3,5,7-10H,4,6H2,1H3/b11-7+

InChIKey:

JNBFHHNJEVTWBO-YRNVUSSQSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	C3N=C(c1cccnc1)C(=[C@H]c2n(C)cnc2)C3
OpenEye OEToolkits 1.9.2	Cn1cncc1/C=C/2\CCN=C2c3cccnc3
CACTVS 3.385	Cn1cncc1\C=C2/CCN=C2c3cccnc3
CACTVS 3.385 OpenEye OEToolkits 1.9.2	Cn1cncc1C=C2CCN=C2c3cccnc3

Name:

3-{(4E)-4-[(1-methyl-1H-imidazol-5-yl)methylidene]-3,4-dihydro-2H-pyrrol-5-yl}pyridine

ZINC:

ZINC000584904920

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).