BioLiP

PDB

BioLiP

PDB CCD ID:

A0S

Number of entries in BioLiP:

Chemical formula:

C21 H16 Br F N2 O3

InChI:

InChI=1S/C21H16BrFN2O3/c1-12-2-7-16-15(10-12)20(13-3-5-14(23)6-4-13)25(11-19(26)24-16)21(27)17-8-9-18(22)28-17/h2-10,20H,11H2,1H3,(H,24,26)/t20-/m1/s1

InChIKey:

IPHKQIFYQWJQAB-HXUWFJFHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
CACTVS 3.385	Cc1ccc2NC(=O)CN([C@H](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4
OpenEye OEToolkits 2.0.6	Cc1ccc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4ccc(cc4)F
ACDLabs 12.01	c14c(C(N(CC(=O)N1)C(c2ccc(Br)o2)=O)c3ccc(cc3)F)cc(cc4)C
CACTVS 3.385	Cc1ccc2NC(=O)CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4

Name:

(5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

ChEMBL:

CHEMBL5084397

ZINC:

ZINC000003660381

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).