Chemical Components in the PDB

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A6I : Summary

Code

A6I

One-letter code

X

Molecule name

N-[(benzyloxy)carbonyl]-L-leucyl-N-{[4-(hydroxycarbamoyl)phenyl]methyl}-L-alaninamide

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 (phenylmethyl) ~{N}-[(2~{S})-4-methyl-1-[[(2~{S})-1-[[4-(oxidanylcarbamoyl)phenyl]methylamino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]carbamate

Formula

C25 H32 N4 O6

Formal charge

0

Molecular weight

484.545 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)NCc2ccc(cc2)C(=O)NO
SMILES OpenEye OEToolkits 2.0.7 CC(C)CC(C(=O)NC(C)C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc2ccc(cc2)C(=O)NO
Canonical SMILES OpenEye OEToolkits 2.0.7 C[C@@H](C(=O)NCc1ccc(cc1)C(=O)NO)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C25H32N4O6/c1-16(2)13-21(28-25(33)35-15-19-7-5-4-6-8-19)24(32)27-17(3)22(30)26-14-18-9-11-20(12-10-18)23(31)29-34/h4-12,16-17,21,34H,13-15H2,1-3H3,(H,26,30)(H,27,32)(H,28,33)(H,29,31)/t17-,21-/m0/s1

IUPAC InChI key

YPOCKHLJSRDPHY-UWJYYQICSA-N
A6I

wwPDB Information

Atom count

67 (35 without Hydrogen)

Polymer type

Amino Acid

Type description

peptide-like

Type code

ATOMP

Is modified

No

Standard parent

Not Assigned

Defined at

2019-08-02

Last modified at

2022-08-22

Status

Released

Obsoleted

Not Assigned