Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

VHM : Summary

Code

VHM

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-valyl-3-cyclohexyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-alaninamide
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-1-[[(2~{S})-3-cyclohexyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]amino]-3-methyl-1-oxidanylidene-butan-2-yl]carbamate

Formula

C29 H44 N4 O6

Formal charge

0

Molecular weight

544.683 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1ccc(cc1)COC(NC(C(C)C)C(=O)NC(C(NC(CC2C(NCC2)=O)CO)=O)CC3CCCCC3)=O
SMILES CACTVS 3.385 CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)NC(CC1CCCCC1)C(=O)NC(CC2CCNC2=O)CO)NC(=O)OCc3ccccc3
Canonical SMILES CACTVS 3.385 CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C29H44N4O6/c1-19(2)25(33-29(38)39-18-21-11-7-4-8-12-21)28(37)32-24(15-20-9-5-3-6-10-20)27(36)31-23(17-34)16-22-13-14-30-26(22)35/h4,7-8,11-12,19-20,22-25,34H,3,5-6,9-10,13-18H2,1-2H3,(H,30,35)(H,31,36)(H,32,37)(H,33,38)/t22-,23-,24-,25-/m0/s1

IUPAC InChI key

LMWONCCZCSKLCL-QORCZRPOSA-N
VHM

wwPDB Information

Atom count

83 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-08-12

Last modified at

2020-12-18

Status

Released

Obsoleted

Not Assigned