Chemical Components in the PDB

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Q2L : Summary

Code

Q2L

One-letter code

X

Molecule name

3-[(1R)-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1H-indole

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 3-[(1~{R})-1-(2-methoxyphenyl)-2-nitro-ethyl]-2-phenyl-1~{H}-indole

Formula

C23 H20 N2 O3

Formal charge

0

Molecular weight

372.417 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccccc1[CH](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4
SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1C(C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4
Canonical SMILES CACTVS 3.385 COc1ccccc1[C@H](C[N+]([O-])=O)c2c([nH]c3ccccc23)c4ccccc4
Canonical SMILES OpenEye OEToolkits 2.0.7 COc1ccccc1[C@H](C[N+](=O)[O-])c2c3ccccc3[nH]c2c4ccccc4

IUPAC InChI

InChI=1S/C23H20N2O3/c1-28-21-14-8-6-11-17(21)19(15-25(26)27)22-18-12-5-7-13-20(18)24-23(22)16-9-3-2-4-10-16/h2-14,19,24H,15H2,1H3/t19-/m0/s1

IUPAC InChI key

RHDQEIKBUOYTCY-IBGZPJMESA-N
Q2L

wwPDB Information

Atom count

48 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-13

Last modified at

2024-05-31

Status

Released

Obsoleted

Not Assigned