BioLiP

PDB

BioLiP

PDB CCD ID:

GYB

Number of entries in BioLiP:

Chemical formula:

C19 H19 Br N4 O3

InChI:

InChI=1S/C19H19BrN4O3/c1-10-5-12-7-16-17(27-9-26-16)8-13(12)18(23-24(10)19(25)22-2)11-3-4-15(21)14(20)6-11/h3-4,6-8,10H,5,9,21H2,1-2H3,(H,22,25)/t10-/m1/s1

InChIKey:

OZUDBWJNUXUTGY-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
OpenEye OEToolkits 2.0.6	CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(c(c4)Br)N)OCO3
CACTVS 3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[CH]1C
CACTVS 3.385	CNC(=O)N1N=C(c2ccc(N)c(Br)c2)c3cc4OCOc4cc3C[C@H]1C
ACDLabs 12.01	CNC(N3C(Cc2cc1OCOc1cc2C(=N3)c4cc(Br)c(cc4)N)C)=O

Name:

(8R)-5-(4-amino-3-bromophenyl)-N,8-dimethyl-8,9-dihydro-2H,7H-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-7-carboxamide

ZINC:

ZINC000584905609

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).