BioLiP

PDB

BioLiP

PDB CCD ID:

ZMH

Number of entries in BioLiP:

Chemical formula:

C18 H18 Br F2 N5 O2

InChI:

InChI=1S/C18H18BrF2N5O2/c1-24-7-10(20)8-26-16(17(24)27)12-9-25(5-4-15(12)23-26)18(28)22-11-2-3-14(21)13(19)6-11/h2-3,6,10H,4-5,7-9H2,1H3,(H,22,28)/t10-/m1/s1

InChIKey:

HKVGNSIAARSCKF-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	CN1CC(Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F
OpenEye OEToolkits 2.0.7	CN1C[C@H](Cn2c(c3c(n2)CCN(C3)C(=O)Nc4ccc(c(c4)Br)F)C1=O)F
ACDLabs 12.01	Fc1ccc(cc1Br)NC(=O)N1Cc2c3C(=O)N(C)CC(F)Cn3nc2CC1
CACTVS 3.385	CN1C[CH](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4
CACTVS 3.385	CN1C[C@@H](F)Cn2nc3CCN(Cc3c2C1=O)C(=O)Nc4ccc(F)c(Br)c4

Name:

(6S,8R)-N-(3-bromo-4-fluorophenyl)-8-fluoro-10-methyl-11-oxo-1,3,4,7,8,9,10,11-octahydro-2H-pyrido[4',3':3,4]pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

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).