BioLiP

PDB

BioLiP

PDB CCD ID:

WSH

Number of entries in BioLiP:

Chemical formula:

C25 H21 N5 O2

InChI:

InChI=1S/C25H21N5O2/c1-17-28-29-24-23(27-25(31)32-16-18-10-4-2-5-11-18)26-22(19-12-6-3-7-13-19)20-14-8-9-15-21(20)30(17)24/h2-15,23H,16H2,1H3,(H,27,31)/t23-/m0/s1

InChIKey:

TUWDLUFFAHHNEF-QHCPKHFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	Cc1nnc2n1-c3ccccc3C(=NC2NC(=O)OCc4ccccc4)c5ccccc5
CACTVS 3.370	Cc1nnc2[CH](NC(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
CACTVS 3.370	Cc1nnc2[C@H](NC(=O)OCc3ccccc3)N=C(c4ccccc4)c5ccccc5n12
OpenEye OEToolkits 1.7.0	Cc1nnc2n1-c3ccccc3C(=N[C@H]2NC(=O)OCc4ccccc4)c5ccccc5
ACDLabs 12.01	O=C(OCc1ccccc1)NC4N=C(c2ccccc2n3c4nnc3C)c5ccccc5

Name:

BENZYL [(4R)-1-METHYL-6-PHENYL-4H-[1,2,4]TRIAZOLO[4,3-A][1,4]BENZODIAZEPIN-4-YL]CARBAMATE

ChEMBL:

CHEMBL1738926

ZINC:

ZINC000034195842

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).