Chemical Components in the PDB

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A1H7G : Summary

Code

A1H7G

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C30 H43 N3 O6

Formal charge

0

Molecular weight

541.679 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1cc(cc(OC)c1OC)[CH](C2CCCCC2)C(=O)N3CCCC[CH]3C(=O)OCc4cnn(c4)C(C)C
SMILES OpenEye OEToolkits 2.0.7 CC(C)n1cc(cn1)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)OCc4cnn(c4)C(C)C
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)n1cc(cn1)COC(=O)[C@@H]2CCCCN2C(=O)[C@H](c3cc(c(c(c3)OC)OC)OC)C4CCCCC4

IUPAC InChI

InChI=1S/C30H43N3O6/c1-20(2)33-18-21(17-31-33)19-39-30(35)24-13-9-10-14-32(24)29(34)27(22-11-7-6-8-12-22)23-15-25(36-3)28(38-5)26(16-23)37-4/h15-18,20,22,24,27H,6-14,19H2,1-5H3/t24-,27-/m0/s1

IUPAC InChI key

UJDKLVXYTQFNCX-IGKIAQTJSA-N
A1H7G

wwPDB Information

Atom count

82 (39 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