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.

YVV : Summary

Code

YVV

One-letter code

X

Molecule name

N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-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 N-{3-[(prop-2-yn-1-yl)oxy]propanoyl}-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})-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]-4-[[(2~{S})-3-phenyl-2-[[(2~{R})-3-phenyl-2-(3-prop-2-ynoxypropanoylamino)propanoyl]amino]propanoyl]amino]pentanoate

Formula

C35 H44 N4 O7

Formal charge

0

Molecular weight

632.746 Da

SMILES

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

IUPAC InChI

InChI=1S/C35H44N4O7/c1-3-20-45-21-18-31(40)38-29(22-25-11-7-5-8-12-25)35(44)39-30(23-26-13-9-6-10-14-26)34(43)37-28(15-16-32(41)46-4-2)24-27-17-19-36-33(27)42/h1,5-14,27-30H,4,15-24H2,2H3,(H,36,42)(H,37,43)(H,38,40)(H,39,44)/t27-,28+,29+,30-/m0/s1

IUPAC InChI key

DFVBMNVNJFHZTI-KJHMZRPRSA-N
YVV

wwPDB Information

Atom count

90 (46 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