Chemical Components in the PDB

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5ED : Summary

Code

5ED

One-letter code

X

Molecule name

ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate

Systematic names

ProgramVersionName
ACDLabs 12.01 ethyl (2Z,4S)-4-[(N-{[(2-cyclopropylethyl)amino](oxo)acetyl}-L-phenylalanyl)amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
OpenEye OEToolkits 1.9.2 ethyl (4S)-4-[[(2S)-2-[[2-(2-cyclopropylethylamino)-2-oxidanylidene-ethanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3S)-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate

Formula

C27 H36 N4 O6

Formal charge

0

Molecular weight

512.598 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 N1CCC(C1=O)CC(NC(C(NC(C(=O)NCCC2CC2)=O)Cc3ccccc3)=O)C=[C@H]C(OCC)=O
SMILES CACTVS 3.385 CCOC(=O)C=C[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
Canonical SMILES CACTVS 3.385 CCOC(=O)\C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3
Canonical SMILES OpenEye OEToolkits 1.9.2 CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)C(=O)NCCC3CC3

IUPAC InChI

InChI=1S/C27H36N4O6/c1-2-37-23(32)11-10-21(17-20-13-15-28-24(20)33)30-25(34)22(16-19-6-4-3-5-7-19)31-27(36)26(35)29-14-12-18-8-9-18/h3-7,10-11,18,20-22H,2,8-9,12-17H2,1H3,(H,28,33)(H,29,35)(H,30,34)(H,31,36)/t20-,21+,22-/m0/s1

IUPAC InChI key

HYAHTJFZAHAFHT-BDTNDASRSA-N
5ED

wwPDB Information

Atom count

73 (37 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