BioLiP

PDB

BioLiP

PDB CCD ID:

67C

Number of entries in BioLiP:

Chemical formula:

C20 H21 N3 O2

InChI:

InChI=1S/C20H21N3O2/c1-4-5-11-23-13-17(16-9-10-21-18(16)20(23)25)14-7-6-8-15(12-14)19(24)22(2)3/h4,6-10,12-13,21H,1,5,11H2,2-3H3

InChIKey:

VNCNIMOILJQAGJ-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.4	CN(C)C(=O)c1cccc(c1)C2=CN(C(=O)c3c2cc[nH]3)CCC=C
ACDLabs 12.01	CN(C(=O)c1cc(ccc1)C=3c2c(ncc2)C(N(C=3)CC[C@H]=C)=O)C
CACTVS 3.385	CN(C)C(=O)c1cccc(c1)C2=CN(CCC=C)C(=O)c3[nH]ccc23

Name:

3-[6-(but-3-en-1-yl)-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-4-yl]-N,N-dimethylbenzamide

ChEMBL:

CHEMBL4436158

ZINC:

ZINC000584905321

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).