Chemical Components in the PDB

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G15 : Summary

Code

G15

One-letter code

X

Molecule name

5-(5-CHLORO-2-THIENYL)-N-{(3S)-1-[(1S)-1-METHYL-2-MORPHOLIN-4-YL-2-OXOETHYL]-2-OXOPYRROLIDIN-3-YL}-1H-1,2,4-TRIAZOLE-3-SULFONAMIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 5-(5-chlorothiophen-2-yl)-N-{(3S)-1-[(1S)-1-methyl-2-morpholin-4-yl-2-oxoethyl]-2-oxopyrrolidin-3-yl}-1H-1,2,4-triazole-3-sulfonamide
OpenEye OEToolkits 1.5.0 5-(5-chlorothiophen-2-yl)-N-[(3S)-1-[(2S)-1-morpholin-4-yl-1-oxo-propan-2-yl]-2-oxo-pyrrolidin-3-yl]-1H-1,2,4-triazole-3-sulfonamide

Formula

C17 H21 Cl N6 O5 S2

Formal charge

0

Molecular weight

488.969 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc4sc(c1nc(nn1)S(=O)(=O)NC3C(=O)N(C(C(=O)N2CCOCC2)C)CC3)cc4
SMILES CACTVS 3.341 C[CH](N1CC[CH](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)N1CCOCC1)N2CCC(C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl
Canonical SMILES CACTVS 3.341 C[C@H](N1CC[C@H](N[S](=O)(=O)c2n[nH]c(n2)c3sc(Cl)cc3)C1=O)C(=O)N4CCOCC4
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N1CCOCC1)N2CC[C@@H](C2=O)NS(=O)(=O)c3nc([nH]n3)c4ccc(s4)Cl

IUPAC InChI

InChI=1S/C17H21ClN6O5S2/c1-10(15(25)23-6-8-29-9-7-23)24-5-4-11(16(24)26)22-31(27,28)17-19-14(20-21-17)12-2-3-13(18)30-12/h2-3,10-11,22H,4-9H2,1H3,(H,19,20,21)/t10-,11-/m0/s1

IUPAC InChI key

FKCQUVAGEOSYRU-QWRGUYRKSA-N
G15

wwPDB Information

Atom count

52 (31 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-11-02

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned