BioLiP

PDB

BioLiP

PDB CCD ID:

G9Y

Number of entries in BioLiP:

Chemical formula:

C22 H23 N3 O3

InChI:

InChI=1S/C22H23N3O3/c1-2-3-9-25-15-19(18-7-8-23-20(18)22(25)27)16-5-4-6-17(14-16)21(26)24-10-12-28-13-11-24/h2,4-8,14-15,23H,1,3,9-13H2

InChIKey:

SMABWKWHQKFGDR-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C=CCCN1C=C(c2cccc(c2)C(=O)N3CCOCC3)c4cc[nH]c4C1=O
OpenEye OEToolkits 2.0.6	C=CCCN1C=C(c2cc[nH]c2C1=O)c3cccc(c3)C(=O)N4CCOCC4
ACDLabs 12.01	C(N1C(c4c(C(=C1)c2cc(ccc2)C(=O)N3CCOCC3)ccn4)=O)C/C=C

Name:

6-(but-3-en-1-yl)-4-[3-(morpholine-4-carbonyl)phenyl]-1,6-dihydro-7H-pyrrolo[2,3-c]pyridin-7-one

ChEMBL:

CHEMBL4463398

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).