Chemical Components in the PDB

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9C9 : Summary

Code

9C9

One-letter code

X

Molecule name

2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide

Systematic names

ProgramVersionName
ACDLabs 12.01 2-[(3Z,6R)-6-[(2,6-dichlorophenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxo-1,4-diazepan-1-yl]-N-[3-(1-methyl-1H-pyrazol-4-yl)phenyl]acetamide
OpenEye OEToolkits 2.0.6 2-[(3~{Z},6~{R})-6-[[2,6-bis(chloranyl)phenyl]methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-[3-(1-methylpyrazol-4-yl)phenyl]ethanamide

Formula

C26 H29 Cl2 N7 O2

Formal charge

0

Molecular weight

542.46 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C1(N(CC(/NCC1Cc2c(Cl)cccc2Cl)=N/N(C)C)CC(=O)Nc4cc(c3cnn(C)c3)ccc4)=O
SMILES CACTVS 3.385 CN(C)N=C1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[CH](CN1)Cc4c(Cl)cccc4Cl
SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cccc(c2)NC(=O)CN3CC(=NN(C)C)NCC(C3=O)Cc4c(cccc4Cl)Cl
Canonical SMILES CACTVS 3.385 CN(C)\N=C/1CN(CC(=O)Nc2cccc(c2)c3cnn(C)c3)C(=O)[C@@H](CN/1)Cc4c(Cl)cccc4Cl
Canonical SMILES OpenEye OEToolkits 2.0.6 Cn1cc(cn1)c2cccc(c2)NC(=O)CN3C/C(=N/N(C)C)/NC[C@H](C3=O)Cc4c(cccc4Cl)Cl

IUPAC InChI

InChI=1S/C26H29Cl2N7O2/c1-33(2)32-24-15-35(26(37)18(12-29-24)11-21-22(27)8-5-9-23(21)28)16-25(36)31-20-7-4-6-17(10-20)19-13-30-34(3)14-19/h4-10,13-14,18H,11-12,15-16H2,1-3H3,(H,29,32)(H,31,36)/t18-/m1/s1

IUPAC InChI key

GKZIYEBJQVXMQL-GOSISDBHSA-N
9C9

wwPDB Information

Atom count

66 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-03-13

Last modified at

2018-06-22

Status

Released

Obsoleted

Not Assigned