Chemical Components in the PDB

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70T : Summary

Code

70T

One-letter code

X

Molecule name

2-methyl-5-nitro-1H-indole

Systematic names

ProgramVersionName
ACDLabs 12.01 2-methyl-5-nitro-1H-indole
OpenEye OEToolkits 2.0.5 2-methyl-5-nitro-1~{H}-indole

Formula

C9 H8 N2 O2

Formal charge

0

Molecular weight

176.172 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c2c1cc(ccc1nc2C)[N+]([O-])=O
SMILES CACTVS 3.385 Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O
SMILES OpenEye OEToolkits 2.0.5 Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 Cc1[nH]c2ccc(cc2c1)[N+]([O-])=O
Canonical SMILES OpenEye OEToolkits 2.0.5 Cc1cc2cc(ccc2[nH]1)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3

IUPAC InChI key

IDJGRXQMAHESOD-UHFFFAOYSA-N
70T

wwPDB Information

Atom count

21 (13 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-08-09

Last modified at

2017-02-10

Status

Released

Obsoleted

Not Assigned