Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

YVG : Summary

Code

YVG

One-letter code

X

Molecule name

D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-L-phenylalaninamide
OpenEye OEToolkits 2.0.7 ethyl (4~{R})-4-[[(2~{S})-2-[[(2~{R})-2-azanyl-3-phenyl-propanoyl]amino]-3-phenyl-propanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate

Formula

C29 H38 N4 O5

Formal charge

0

Molecular weight

522.636 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccccc2)NC(=O)[CH](N)Cc3ccccc3
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc3ccccc3)N
Canonical SMILES CACTVS 3.385 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](N)Cc3ccccc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc3ccccc3)N

IUPAC InChI

InChI=1S/C29H38N4O5/c1-2-38-26(34)14-13-23(19-22-15-16-31-27(22)35)32-29(37)25(18-21-11-7-4-8-12-21)33-28(36)24(30)17-20-9-5-3-6-10-20/h3-12,22-25H,2,13-19,30H2,1H3,(H,31,35)(H,32,37)(H,33,36)/t22-,23+,24+,25-/m0/s1

IUPAC InChI key

OCJALNNRTNBTPO-LIONHTAISA-N
YVG

wwPDB Information

Atom count

76 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-04-01

Last modified at

2024-09-27

Status

Released

Obsoleted

Not Assigned