Chemical Components in the PDB

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XDA : Summary

Code

XDA

One-letter code

X

Molecule name

4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

Systematic names

ProgramVersionName
ACDLabs 12.01 4-{[2-(phosphonooxy)ethyl]carbamoyl}benzyl [(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate
OpenEye OEToolkits 1.7.6 [4-(2-phosphonooxyethylcarbamoyl)phenyl]methyl N-[(1R,6S)-6-(dimethylcarbamoyl)cyclohex-2-en-1-yl]carbamate

Formula

C20 H28 N3 O8 P

Formal charge

0

Molecular weight

469.425 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCCNC(=O)c1ccc(cc1)COC(=O)NC2C=CCCC2C(=O)N(C)C
SMILES CACTVS 3.385 CN(C)C(=O)[CH]1CCC=C[CH]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)C1CCC=CC1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O
Canonical SMILES CACTVS 3.385 CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCO[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 CN(C)C(=O)[C@H]1CCC=C[C@H]1NC(=O)OCc2ccc(cc2)C(=O)NCCOP(=O)(O)O

IUPAC InChI

InChI=1S/C20H28N3O8P/c1-23(2)19(25)16-5-3-4-6-17(16)22-20(26)30-13-14-7-9-15(10-8-14)18(24)21-11-12-31-32(27,28)29/h4,6-10,16-17H,3,5,11-13H2,1-2H3,(H,21,24)(H,22,26)(H2,27,28,29)/t16-,17+/m0/s1

IUPAC InChI key

MBWSSOJOAZHENI-DLBZAZTESA-N
XDA

wwPDB Information

Atom count

60 (32 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2014-01-07

Last modified at

2014-05-30

Status

Released

Obsoleted

Not Assigned