Chemical Components in the PDB

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6XO : Summary

Code

6XO

One-letter code

X

Molecule name

(2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{S})-3-cyclohexyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]propanoic acid

Formula

C24 H38 N3 O7 P

Formal charge

0

Molecular weight

511.548 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CC2CCCCC2)C(O)=O
SMILES OpenEye OEToolkits 2.0.5 CC(C)CC(C(=O)NC(CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O
Canonical SMILES CACTVS 3.385 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC2CCCCC2)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.5 CC(C)C[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)O)NP(=O)(CNC(=O)OCc2ccccc2)O

IUPAC InChI

InChI=1S/C24H38N3O7P/c1-17(2)13-20(22(28)26-21(23(29)30)14-18-9-5-3-6-10-18)27-35(32,33)16-25-24(31)34-15-19-11-7-4-8-12-19/h4,7-8,11-12,17-18,20-21H,3,5-6,9-10,13-16H2,1-2H3,(H,25,31)(H,26,28)(H,29,30)(H2,27,32,33)/t20-,21-/m0/s1

IUPAC InChI key

XUMUUEQXPBWJGZ-SFTDATJTSA-N
6XO

wwPDB Information

Atom count

73 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-07-15

Last modified at

2016-12-16

Status

Released

Obsoleted

Not Assigned