Chemical Components in the PDB

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GSJ : Summary

Code

GSJ

One-letter code

X

Molecule name

1-PYRROLIDINEACETAMIDE, 3-[[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]AMINO]-ALPHA-METHYL-N-(1-METHYLETHYL)-N-[2-[(METHYLSULFONYL)AMINO]ETHYL]-2-OXO-, (ALPHAS,3S)-

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-[(3S)-3-{[(6-chloronaphthalen-2-yl)sulfonyl]amino}-2-oxopyrrolidin-1-yl]-N-(1-methylethyl)-N-{2-[(methylsulfonyl)amino]ethyl}propanamide
OpenEye OEToolkits 1.5.0 (2S)-2-[(3S)-3-[(6-chloronaphthalen-2-yl)sulfonylamino]-2-oxo-pyrrolidin-1-yl]-N-[2-(methylsulfonylamino)ethyl]-N-propan-2-yl-propanamide

Formula

C23 H31 Cl N4 O6 S2

Formal charge

0

Molecular weight

559.098 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=S(=O)(NCCN(C(=O)C(N3C(=O)C(NS(=O)(=O)c2cc1ccc(Cl)cc1cc2)CC3)C)C(C)C)C
SMILES CACTVS 3.341 CC(C)N(CCN[S](C)(=O)=O)C(=O)[CH](C)N1CC[CH](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
SMILES OpenEye OEToolkits 1.5.0 CC(C)N(CCNS(=O)(=O)C)C(=O)C(C)N1CCC(C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl
Canonical SMILES CACTVS 3.341 CC(C)N(CCN[S](C)(=O)=O)C(=O)[C@H](C)N1CC[C@H](N[S](=O)(=O)c2ccc3cc(Cl)ccc3c2)C1=O
Canonical SMILES OpenEye OEToolkits 1.5.0 CC(C)N(CCNS(=O)(=O)C)C(=O)[C@H](C)N1CC[C@@H](C1=O)NS(=O)(=O)c2ccc3cc(ccc3c2)Cl

IUPAC InChI

InChI=1S/C23H31ClN4O6S2/c1-15(2)27(12-10-25-35(4,31)32)22(29)16(3)28-11-9-21(23(28)30)26-36(33,34)20-8-6-17-13-19(24)7-5-18(17)14-20/h5-8,13-16,21,25-26H,9-12H2,1-4H3/t16-,21-/m0/s1

IUPAC InChI key

MTIPCPPIOZUMIV-KKSFZXQISA-N
GSJ

wwPDB Information

Atom count

67 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2006-08-31

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned