BioLiP

PDB

BioLiP

PDB CCD ID:

PZD

Number of entries in BioLiP:

Chemical formula:

C24 H22 N2 O3

InChI:

InChI=1S/C24H22N2O3/c1-28-22-11-20-21(12-23(22)29-2)25-13-19-10-18(14-26(19)24(20)27)17-8-7-15-5-3-4-6-16(15)9-17/h3-9,11-12,14,19,25H,10,13H2,1-2H3/t19-/m0/s1

InChIKey:

QCHVNYAXOGUSSL-IBGZPJMESA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=C2c1c(cc(OC)c(OC)c1)NCC5N2C=C(c4cc3ccccc3cc4)C5
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)NCC3CC(=CN3C2=O)c4ccc5ccccc5c4
CACTVS 3.341	COc1cc2NC[CH]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
CACTVS 3.341	COc1cc2NC[C@@H]3CC(=CN3C(=O)c2cc1OC)c4ccc5ccccc5c4
OpenEye OEToolkits 1.5.0	COc1cc2c(cc1OC)NC[C@@H]3CC(=CN3C2=O)c4ccc5ccccc5c4

Name:

(11aS)-7,8-dimethoxy-2-naphthalen-2-yl-1,10,11,11a-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepin-5-one

ZINC:

ZINC000058638836

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).