Chemical Components in the PDB

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JA4 : Summary

Code

JA4

One-letter code

X

Molecule name

N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine
OpenEye OEToolkits 2.0.6 2-[[(2~{R})-2-[(7-chloranyl-2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]-2-(2-methoxyphenyl)ethanoyl]-(thiophen-2-ylmethyl)amino]ethanoic acid

Formula

C25 H22 Cl N3 O7 S2

Formal charge

0

Molecular weight

576.041 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C(=O)N(CC(=O)O)Cc4cccs4)(=O)=O
SMILES CACTVS 3.385 COc1ccccc1[CH](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=O)Cc4sccc4
SMILES OpenEye OEToolkits 2.0.6 COc1ccccc1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O)C=C4
Canonical SMILES CACTVS 3.385 COc1ccccc1[C@@H](N[S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)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)c3cc4c(cc3Cl)NC(=O)C=C4

IUPAC InChI

InChI=1S/C25H22ClN3O7S2/c1-36-20-7-3-2-6-17(20)24(25(33)29(14-23(31)32)13-16-5-4-10-37-16)28-38(34,35)21-11-15-8-9-22(30)27-19(15)12-18(21)26/h2-12,24,28H,13-14H2,1H3,(H,27,30)(H,31,32)/t24-/m1/s1

IUPAC InChI key

AZINZNCYZJSBMU-XMMPIXPASA-N
JA4

wwPDB Information

Atom count

60 (38 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