Chemical Components in the PDB

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7VI : Summary

Code

7VI

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-valyl-3-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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

C26 H38 N4 O6

Formal charge

0

Molecular weight

502.603 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC(CC1CC1)C(=O)NC(CC1CCNC1=O)CO
SMILES CACTVS 3.385 CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](CC2CC2)C(=O)N[CH](CO)C[CH]3CCNC3=O
SMILES OpenEye OEToolkits 2.0.7 CC(C)C(C(=O)NC(CC1CC1)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](CC2CC2)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](CC1CC1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)CO)NC(=O)OCc3ccccc3

IUPAC InChI

InChI=1S/C26H38N4O6/c1-16(2)22(30-26(35)36-15-18-6-4-3-5-7-18)25(34)29-21(12-17-8-9-17)24(33)28-20(14-31)13-19-10-11-27-23(19)32/h3-7,16-17,19-22,31H,8-15H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t19-,20-,21-,22-/m0/s1

IUPAC InChI key

OBXMCOOSINYKTR-CMOCDZPBSA-N
7VI

wwPDB Information

Atom count

74 (36 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-08-23

Last modified at

2022-07-15

Status

Released

Obsoleted

Not Assigned