Chemical Components in the PDB

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VQR : Summary

Code

VQR

One-letter code

X

Molecule name

methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 methyl (4~{S})-4-[[(2~{S})-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pentanoate

Formula

C24 H35 N3 O6

Formal charge

0

Molecular weight

461.551 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC(C)C)NC(=O)OCc2ccccc2
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CCC(=O)OC)CC1CCNC1=O)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 COC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)OC)C[C@@H]1CCNC1=O)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C24H35N3O6/c1-16(2)13-20(27-24(31)33-15-17-7-5-4-6-8-17)23(30)26-19(9-10-21(28)32-3)14-18-11-12-25-22(18)29/h4-8,16,18-20H,9-15H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t18-,19-,20-/m0/s1

IUPAC InChI key

JGJNNQJIGUGNAT-UFYCRDLUSA-N
VQR

wwPDB Information

Atom count

68 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2023-03-28

Last modified at

2024-01-12

Status

Released

Obsoleted

Not Assigned