Chemical Components in the PDB

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ZMH : Summary

Code

ZMH

One-letter code

X

Molecule 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

Systematic names

ProgramVersionName
ACDLabs 12.01 (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
OpenEye OEToolkits 2.0.7 (11~{R})-~{N}-(3-bromanyl-4-fluoranyl-phenyl)-11-fluoranyl-13-methyl-14-oxidanylidene-4,8,9,13-tetrazatricyclo[7.5.0.0^{2,7}]tetradeca-1,7-diene-4-carboxamide

Formula

C18 H18 Br F2 N5 O2

Formal charge

0

Molecular weight

454.269 Da

SMILES

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

IUPAC 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

IUPAC InChI key

HKVGNSIAARSCKF-SNVBAGLBSA-N
ZMH

wwPDB Information

Atom count

46 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-15

Last modified at

2023-04-07

Status

Released

Obsoleted

Not Assigned