BioLiP

PDB

BioLiP

PDB CCD ID:

YNL

Number of entries in BioLiP:

Chemical formula:

C17 H15 Cl F N3 O

InChI:

InChI=1S/C17H15ClFN3O/c18-11-5-6-15-13(9-11)17(12-3-1-2-4-14(12)19)21-10-16(23)22(15)8-7-20/h1-6,9H,7-8,10,20H2

InChIKey:

MVAUDJDXZPBWOW-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Fc1ccccc1C1=NCC(=O)N(CCN)c2ccc(Cl)cc21
OpenEye OEToolkits 2.0.7	c1ccc(c(c1)C2=NCC(=O)N(c3c2cc(cc3)Cl)CCN)F
CACTVS 3.385	NCCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13

Name:

(5M)-1-(2-aminoethyl)-7-chloro-5-(2-fluorophenyl)-1,3-dihydro-2H-1,4-benzodiazepin-2-one

ChEMBL:

CHEMBL1201372

ZINC:

ZINC000005846956

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).