BioLiP

PDB

BioLiP

PDB CCD ID:

GYK

Number of entries in BioLiP:

Chemical formula:

C19 H20 N4 O3

InChI:

InChI=1S/C19H20N4O3/c1-11-7-13-8-16-17(26-10-25-16)9-15(13)18(22-23(11)19(24)21-2)12-3-5-14(20)6-4-12/h3-6,8-9,11H,7,10,20H2,1-2H3,(H,21,24)/t11-/m1/s1

InChIKey:

SMGACXZFVXKEAX-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(cc4)N)OCO3
CACTVS 3.385	CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[C@H]1C
ACDLabs 12.01	CC2Cc1cc4c(cc1C(=NN2C(=O)NC)c3ccc(cc3)N)OCO4
OpenEye OEToolkits 2.0.6	C[C@@H]1Cc2cc3c(cc2C(=NN1C(=O)NC)c4ccc(cc4)N)OCO3
CACTVS 3.385	CNC(=O)N1N=C(c2ccc(N)cc2)c3cc4OCOc4cc3C[CH]1C

Name:

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

ChEMBL:

CHEMBL411664

ZINC:

ZINC000000598361

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).