Chemical Components in the PDB

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8VX : Summary

Code

8VX

One-letter code

X

Molecule name

(R)-2-(6-(5-chloro-2-methoxybenzyl)-3-(2,2-dimethylhydrazono)-7-oxo-1,4-diazepan-1-yl)-N-(3-(methylsulfonyl)phenyl)acetamide

Synonyms

2-[(3Z,6R)-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-N-(3-methylsulfonylphenyl)ethanamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 2-[(3~{Z},6~{R})-6-[(5-chloranyl-2-methoxy-phenyl)methyl]-3-(dimethylhydrazinylidene)-7-oxidanylidene-1,4-diazepan-1-yl]-~{N}-(3-methylsulfonylphenyl)ethanamide

Formula

C24 H30 Cl N5 O5 S

Formal charge

0

Molecular weight

536.043 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc(Cl)cc1C[CH]2CNC(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=NN(C)C
SMILES OpenEye OEToolkits 2.0.6 CN(C)N=C1CN(C(=O)C(CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C
Canonical SMILES CACTVS 3.385 COc1ccc(Cl)cc1C[C@@H]2CN\C(CN(CC(=O)Nc3cccc(c3)[S](C)(=O)=O)C2=O)=N/N(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 CN(C)/N=C\1/CN(C(=O)[C@@H](CN1)Cc2cc(ccc2OC)Cl)CC(=O)Nc3cccc(c3)S(=O)(=O)C

IUPAC InChI

InChI=1S/C24H30ClN5O5S/c1-29(2)28-22-14-30(15-23(31)27-19-6-5-7-20(12-19)36(4,33)34)24(32)17(13-26-22)10-16-11-18(25)8-9-21(16)35-3/h5-9,11-12,17H,10,13-15H2,1-4H3,(H,26,28)(H,27,31)/t17-/m1/s1

IUPAC InChI key

NWZUZBYLXNQLIF-QGZVFWFLSA-N
8VX

wwPDB Information

Atom count

66 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-10-11

Last modified at

2021-03-13

Status

Released

Obsoleted

Not Assigned