BioLiP

PDB

BioLiP

PDB CCD ID:

AE6

Number of entries in BioLiP:

Chemical formula:

C23 H19 N3 O3

InChI:

InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+

InChIKey:

WOXLILFJNITQHB-RMKNXTFCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4)NC(=O)C=C5
OpenEye OEToolkits 1.7.6	Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=O)C=C5
ACDLabs 12.01	O=C2C=Cc1cc(cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5
CACTVS 3.370	Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cnc5NC(=O)C=Cc5c4
CACTVS 3.370	Cc1c(oc2ccccc12)[C@H]3CN(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4

Name:

6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one

ZINC:

ZINC000098208643

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).