Chemical Components in the PDB

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VHP : Summary

Code

VHP

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-O-tert-butyl-L-threonyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S},3~{R})-1-[[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxidanylidene-butan-2-yl]carbamate

Formula

C29 H46 N4 O7

Formal charge

0

Molecular weight

562.698 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)COC(NC(C(=O)NC(C(=O)NC(CC2C(NCC2)=O)CO)CC(C)C)C(C)OC(C)(C)C)=O
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)[CH](NC(=O)OCc1ccccc1)[CH](C)OC(C)(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)C(C(C)OC(C)(C)C)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)[C@@H](C)OC(C)(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OCc2ccccc2)OC(C)(C)C

IUPAC InChI

InChI=1S/C29H46N4O7/c1-18(2)14-23(26(36)31-22(16-34)15-21-12-13-30-25(21)35)32-27(37)24(19(3)40-29(4,5)6)33-28(38)39-17-20-10-8-7-9-11-20/h7-11,18-19,21-24,34H,12-17H2,1-6H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t19-,21+,22+,23+,24+/m1/s1

IUPAC InChI key

AWESOLQTDOBPDY-FFYZIMEISA-N
VHP

wwPDB Information

Atom count

86 (40 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-13

Last modified at

2020-12-18

Status

Released

Obsoleted

Not Assigned