Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

7Y2 : Summary

Code

7Y2

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide

Systematic names

ProgramVersionName
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-2-methyl-L-alanyl-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-4-methyl-L-leucinamide
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[1-[[(2~{S})-4,4-dimethyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-methyl-1-oxidanylidene-propan-2-yl]carbamate

Formula

C26 H40 N4 O6

Formal charge

0

Molecular weight

504.619 Da

SMILES

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

IUPAC InChI

InChI=1S/C26H40N4O6/c1-25(2,3)14-20(22(33)28-19(15-31)13-18-11-12-27-21(18)32)29-23(34)26(4,5)30-24(35)36-16-17-9-7-6-8-10-17/h6-10,18-20,31H,11-16H2,1-5H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-/m0/s1

IUPAC InChI key

IGYKFNIEXCKNFT-UFYCRDLUSA-N
7Y2

wwPDB Information

Atom count

76 (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