Chemical Components in the PDB

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5GH : Summary

Code

5GH

One-letter code

X

Molecule name

ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[(3-phenylpropanoyl)amino]pent-2-enoate
OpenEye OEToolkits 1.9.2 ethyl (4S)-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]-4-(3-phenylpropanoylamino)pent-2-enoate

Formula

C20 H26 N2 O4

Formal charge

0

Molecular weight

358.431 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N2CCC(CC(NC(CCc1ccccc1)=O)[C@H]=[C@H]C(OCC)=O)C2=O
SMILES CACTVS 3.385 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)CCc2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)CCc2ccccc2
Canonical SMILES CACTVS 3.385 CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)CCc2ccccc2

IUPAC InChI

InChI=1S/C20H26N2O4/c1-2-26-19(24)11-9-17(14-16-12-13-21-20(16)25)22-18(23)10-8-15-6-4-3-5-7-15/h3-7,9,11,16-17H,2,8,10,12-14H2,1H3,(H,21,25)(H,22,23)/b11-9-/t16-,17+/m0/s1

IUPAC InChI key

QZQFSCIYJVNTSL-UMYABFQBSA-N
5GH

wwPDB Information

Atom count

52 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-24

Last modified at

2016-03-25

Status

Released

Obsoleted

Not Assigned