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YVD : Summary

Code

YVD

One-letter code

X

Molecule name

4-fluoro-D-phenylalanyl-N-{(2R)-5-ethoxy-5-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]pentan-2-yl}-4-fluoro-L-phenylalaninamide

Systematic names

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

Formula

C29 H36 F2 N4 O5

Formal charge

0

Molecular weight

558.617 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Fc1ccc(cc1)CC(N)C(=O)NC(Cc1ccc(F)cc1)C(=O)NC(CC1CCNC1=O)CCC(=O)OCC
SMILES CACTVS 3.385 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2ccc(F)cc2)NC(=O)[CH](N)Cc3ccc(F)cc3
SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CCC(CC1CCNC1=O)NC(=O)C(Cc2ccc(cc2)F)NC(=O)C(Cc3ccc(cc3)F)N
Canonical SMILES CACTVS 3.385 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](N)Cc3ccc(F)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 CCOC(=O)CC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc2ccc(cc2)F)NC(=O)[C@@H](Cc3ccc(cc3)F)N

IUPAC InChI

InChI=1S/C29H36F2N4O5/c1-2-40-26(36)12-11-23(17-20-13-14-33-27(20)37)34-29(39)25(16-19-5-9-22(31)10-6-19)35-28(38)24(32)15-18-3-7-21(30)8-4-18/h3-10,20,23-25H,2,11-17,32H2,1H3,(H,33,37)(H,34,39)(H,35,38)/t20-,23+,24+,25-/m0/s1

IUPAC InChI key

WOTTZMBQRDTTCI-KTJVCJKDSA-N
YVD

wwPDB Information

Atom count

76 (40 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