BioLiP

PDB

BioLiP

PDB CCD ID:

W7R

Number of entries in BioLiP:

Chemical formula:

C27 H27 N5 O3

InChI:

InChI=1S/C27H27N5O3/c1-18-16-32(13-14-35-18)17-20-9-5-6-10-21(20)26(33)31-25-27(34)29-23-15-28-12-11-22(23)24(30-25)19-7-3-2-4-8-19/h2-12,15,18,25H,13-14,16-17H2,1H3,(H,29,34)(H,31,33)/t18-,25+/m0/s1

InChIKey:

JNGHRJXDWKEWQM-AVRWGWEMSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@@H]3C(=O)Nc4cnccc4C(=N3)c5ccccc5
OpenEye OEToolkits 2.0.7	CC1CN(CCO1)Cc2ccccc2C(=O)NC3C(=O)Nc4cnccc4C(=N3)c5ccccc5
CACTVS 3.385	C[C@H]1CN(CCO1)Cc2ccccc2C(=O)N[C@H]3N=C(c4ccccc4)c5ccncc5NC3=O
CACTVS 3.385	C[CH]1CN(CCO1)Cc2ccccc2C(=O)N[CH]3N=C(c4ccccc4)c5ccncc5NC3=O

Name:

2-[[(2~{S})-2-methylmorpholin-4-yl]methyl]-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydropyrido[3,4-e][1,4]diazepin-3-yl]benzamide

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).