BioLiP

PDB

BioLiP

PDB CCD ID:

W89

Number of entries in BioLiP:

Chemical formula:

C27 H26 N4 O3

InChI:

InChI=1S/C27H26N4O3/c32-26(21-11-5-4-10-20(21)18-31-14-16-34-17-15-31)30-25-27(33)28-23-13-7-6-12-22(23)24(29-25)19-8-2-1-3-9-19/h1-13,25H,14-18H2,(H,28,33)(H,30,32)/t25-/m1/s1

InChIKey:

NBCFKFUKUXVZQS-RUZDIDTESA-N

SMILES:

Software	SMILES
CACTVS 3.385	O=C1Nc2ccccc2C(=N[CH]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=N[C@@H](C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5
CACTVS 3.385	O=C1Nc2ccccc2C(=N[C@@H]1NC(=O)c3ccccc3CN4CCOCC4)c5ccccc5
OpenEye OEToolkits 2.0.7	c1ccc(cc1)C2=NC(C(=O)Nc3c2cccc3)NC(=O)c4ccccc4CN5CCOCC5

Name:

2-(morpholin-4-ylmethyl)-~{N}-[(3~{S})-2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]benzamide

ZINC:

ZINC000040563713

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).