Chemical Components in the PDB

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JA7 : Summary

Code

JA7

One-letter code

X

Molecule name

5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
OpenEye OEToolkits 2.0.6 5-[2-[(1~{R})-2-[2-hydroxy-2-oxoethyl(thiophen-2-ylmethyl)amino]-2-oxidanylidene-1-[(2-oxidanylidene-1~{H}-quinolin-6-yl)sulfonylamino]ethyl]phenoxy]pentanoic acid

Formula

C29 H29 N3 O9 S2

Formal charge

0

Molecular weight

627.685 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c3(S(NC(c1c(cccc1)OCCCCC(O)=O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(=O)C=Cc4c3
SMILES CACTVS 3.385 OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(=O)O

IUPAC InChI

InChI=1S/C29H29N3O9S2/c33-25-13-10-19-16-21(11-12-23(19)30-25)43(39,40)31-28(29(38)32(18-27(36)37)17-20-6-5-15-42-20)22-7-1-2-8-24(22)41-14-4-3-9-26(34)35/h1-2,5-8,10-13,15-16,28,31H,3-4,9,14,17-18H2,(H,30,33)(H,34,35)(H,36,37)/t28-/m1/s1

IUPAC InChI key

VMCJXXUCJJAXMA-MUUNZHRXSA-N
JA7

wwPDB Information

Atom count

72 (43 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