Chemical Components in the PDB

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5E8 : Summary

Code

5E8

One-letter code

X

Molecule name

ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2Z,4S)-4-{[(2S)-2-methyl-3-phenylpropanoyl]amino}-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 1.9.2 ethyl (4S)-4-[[(2S)-2-methyl-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

Formula

C21 H28 N2 O4

Formal charge

0

Molecular weight

372.458 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C1C(CCN1)CC(\C=C/C(OCC)=O)NC(=O)C(Cc2ccccc2)C
SMILES CACTVS 3.385 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](C)Cc2ccccc2
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(C)Cc2ccccc2
Canonical SMILES CACTVS 3.385 CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](C)Cc2ccccc2

IUPAC InChI

InChI=1S/C21H28N2O4/c1-3-27-19(24)10-9-18(14-17-11-12-22-21(17)26)23-20(25)15(2)13-16-7-5-4-6-8-16/h4-10,15,17-18H,3,11-14H2,1-2H3,(H,22,26)(H,23,25)/t15-,17-,18+/m0/s1

IUPAC InChI key

XDPDGHIMOBFVDD-RYQLBKOJSA-N
5E8

wwPDB Information

Atom count

55 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-09-16

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned