Chemical Components in the PDB

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7DX : Summary

Code

7DX

One-letter code

X

Molecule name

(2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 (2~{S})-2-cyclohexyl-4-oxidanylidene-4-[[7-(4-phenyl-1,3-thiazol-2-yl)quinolin-2-yl]amino]butanoic acid

Formula

C28 H27 N3 O3 S

Formal charge

0

Molecular weight

485.597 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)[CH](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)CC(C5CCCCC5)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H](CC(=O)Nc1ccc2ccc(cc2n1)c3scc(n3)c4ccccc4)C5CCCCC5
Canonical SMILES OpenEye OEToolkits 2.0.6 c1ccc(cc1)c2csc(n2)c3ccc4ccc(nc4c3)NC(=O)C[C@@H](C5CCCCC5)C(=O)O

IUPAC InChI

InChI=1S/C28H27N3O3S/c32-26(16-22(28(33)34)18-7-3-1-4-8-18)31-25-14-13-20-11-12-21(15-23(20)29-25)27-30-24(17-35-27)19-9-5-2-6-10-19/h2,5-6,9-15,17-18,22H,1,3-4,7-8,16H2,(H,33,34)(H,29,31,32)/t22-/m0/s1

IUPAC InChI key

APWRCWKBBYBSJJ-QFIPXVFZSA-N
7DX

wwPDB Information

Atom count

62 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-10-12

Last modified at

2017-01-20

Status

Released

Obsoleted

Not Assigned