Chemical Components in the PDB

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A1H7A : Summary

Code

A1H7A

One-letter code

X

Molecule name

(2-methyl-1,3-thiazol-5-yl)methyl (2S)-1-[(2S)-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (2-methyl-1,3-thiazol-5-yl)methyl (2~{S})-1-[(2~{S})-2-cyclohexyl-2-(3,4,5-trimethoxyphenyl)ethanoyl]piperidine-2-carboxylate

Formula

C28 H38 N2 O6 S

Formal charge

0

Molecular weight

530.676 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4sc(C)nc4
SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)COC(=O)C2CCCCN2C(=O)C(c3cc(c(c(c3)OC)OC)OC)C4CCCCC4
Canonical SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[C@H](C2CCCCC2)C(=O)N3CCCC[C@H]3C(=O)OCc4sc(C)nc4
Canonical SMILES OpenEye OEToolkits 2.0.7 Cc1ncc(s1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

IUPAC InChI

InChI=1S/C28H38N2O6S/c1-18-29-16-21(37-18)17-36-28(32)22-12-8-9-13-30(22)27(31)25(19-10-6-5-7-11-19)20-14-23(33-2)26(35-4)24(15-20)34-3/h14-16,19,22,25H,5-13,17H2,1-4H3/t22-,25-/m0/s1

IUPAC InChI key

SVRWAJARXFNRPM-DHLKQENFSA-N
A1H7A

wwPDB Information

Atom count

75 (37 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2024-03-28

Last modified at

2024-06-07

Status

Released

Obsoleted

Not Assigned