Chemical Components in the PDB

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4GI : Summary

Code

4GI

One-letter code

X

Molecule name

3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate

Systematic names

ProgramVersionName
ACDLabs 12.01 3-(pyridin-3-yl)propyl (2S)-1-[(3-nitrophenyl)sulfonyl]piperidine-2-carboxylate
OpenEye OEToolkits 1.7.6 3-pyridin-3-ylpropyl (2S)-1-(3-nitrophenyl)sulfonylpiperidine-2-carboxylate

Formula

C20 H23 N3 O6 S

Formal charge

0

Molecular weight

433.478 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3cc(S(N1C(CCCC1)C(=O)OCCCc2cccnc2)(=O)=O)cc(c3)[N+]([O-])=O
SMILES CACTVS 3.385 [O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[CH]2C(=O)OCCCc3cccnc3
SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)N2CCCCC2C(=O)OCCCc3cccnc3)[N+](=O)[O-]
Canonical SMILES CACTVS 3.385 [O-][N+](=O)c1cccc(c1)[S](=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(cc(c1)S(=O)(=O)N2CCCC[C@H]2C(=O)OCCCc3cccnc3)[N+](=O)[O-]

IUPAC InChI

InChI=1S/C20H23N3O6S/c24-20(29-13-5-7-16-6-4-11-21-15-16)19-10-1-2-12-22(19)30(27,28)18-9-3-8-17(14-18)23(25)26/h3-4,6,8-9,11,14-15,19H,1-2,5,7,10,12-13H2/t19-/m0/s1

IUPAC InChI key

XAAHWACETUTGKH-IBGZPJMESA-N
4GI

wwPDB Information

Atom count

53 (30 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-08-17

Last modified at

2017-07-05

Status

Released

Obsoleted

Not Assigned