Chemical Components in the PDB

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VRC : Summary

Code

VRC

One-letter code

X

Molecule name

(4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one

Systematic names

ProgramVersionName
ACDLabs 12.01 (4S)-2-(aminomethyl)-4-nitrocyclohexa-2,5-dien-1-one
OpenEye OEToolkits 2.0.7 2-(aminomethyl)-4-nitro-cyclohexa-2,5-dien-1-one

Formula

C7 H8 N2 O3

Formal charge

0

Molecular weight

168.15 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=N(=O)C1C=CC(=O)C(CN)=C1
SMILES CACTVS 3.385 NCC1=C[CH](C=CC1=O)[N](=O)=O
SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)C(=CC1N(=O)=O)CN
Canonical SMILES CACTVS 3.385 NCC1=C[C@H](C=CC1=O)[N](=O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C1=CC(=O)C(=CC1N(=O)=O)CN

IUPAC InChI

InChI=1S/C7H8N2O3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,6H,4,8H2

IUPAC InChI key

RIRRHVGTJTXLLP-UHFFFAOYSA-N
VRC

wwPDB Information

Atom count

20 (12 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-09-02

Last modified at

2022-10-28

Status

Released

Obsoleted

Not Assigned