Chemical Components in the PDB

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J9S : Summary

Code

J9S

One-letter code

X

Molecule name

N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2S)-2-(2-methoxyphenyl)-2-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}acetyl]-N-[(thiophen-2-yl)methyl]glycine
OpenEye OEToolkits 2.0.6 2-[[(2~{S})-2-(2-methoxyphenyl)-2-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethanoyl]-(thiophen-2-ylmethyl)amino]ethanoic acid

Formula

C25 H23 N3 O7 S2

Formal charge

0

Molecular weight

541.596 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N(C(c1c(cccc1)OC)C(N(Cc2cccs2)CC(=O)O)=O)S(c4cc3c(NC(=O)C=C3)cc4)(=O)=O
SMILES CACTVS 3.385 COc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4
Canonical SMILES CACTVS 3.385 COc1ccccc1[C@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1[C@@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4

IUPAC InChI

InChI=1S/C25H23N3O7S2/c1-35-21-7-3-2-6-19(21)24(25(32)28(15-23(30)31)14-17-5-4-12-36-17)27-37(33,34)18-9-10-20-16(13-18)8-11-22(29)26-20/h2-13,24,27H,14-15H2,1H3,(H,26,29)(H,30,31)/t24-/m0/s1

IUPAC InChI key

OIUMFGYEVQJCBR-DEOSSOPVSA-N
J9S

wwPDB Information

Atom count

60 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-08-27

Last modified at

2018-10-12

Status

Released

Obsoleted

Not Assigned