Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7IC : Summary

Code

7IC

One-letter code

X

Molecule name

6-methyl-3-[(1S)-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1H-indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 6-methyl-3-[(1~{S})-2-nitro-1-thiophen-2-yl-ethyl]-2-phenyl-1~{H}-indole

Formula

C21 H18 N2 O2 S

Formal charge

0

Molecular weight

362.445 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ccc2c([nH]c(c3ccccc3)c2[CH](C[N+]([O-])=O)c4sccc4)c1
SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]c(c2C(C[N+](=O)[O-])c3cccs3)c4ccccc4
Canonical SMILES CACTVS 3.385 Cc1ccc2c([nH]c(c3ccccc3)c2[C@@H](C[N+]([O-])=O)c4sccc4)c1
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ccc2c(c1)[nH]c(c2[C@@H](C[N+](=O)[O-])c3cccs3)c4ccccc4

IUPAC InChI

InChI=1S/C21H18N2O2S/c1-14-9-10-16-18(12-14)22-21(15-6-3-2-4-7-15)20(16)17(13-23(24)25)19-8-5-11-26-19/h2-12,17,22H,13H2,1H3/t17-/m0/s1

IUPAC InChI key

RJSPNRDBWHHFMH-KRWDZBQOSA-N
7IC

wwPDB Information

Atom count

44 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-10-05

Last modified at

2022-06-10

Status

Released

Obsoleted

Not Assigned