Chemical Components in the PDB

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SH4 : Summary

Code

SH4

One-letter code

X

Molecule name

(1R)-1-PHENYLETHYL 4-(ACETYLAMINO)BENZYLPHOSPHONATE

Synonyms

(1S)-1PHENYLETHYL [4-(ACETYLAMINO) BENZYL] PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (1S)-1-phenylethyl [4-(acetylamino)benzyl]phosphonate
OpenEye OEToolkits 1.5.0 (4-acetamidophenyl)methyl-[(1S)-1-phenylethoxy]phosphinate

Formula

C17 H19 N O4 P

Formal charge

-1

Molecular weight

332.311 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(Nc1ccc(cc1)CP([O-])(=O)OC(c2ccccc2)C)C
SMILES CACTVS 3.385 C[CH](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
SMILES OpenEye OEToolkits 1.7.5 CC(c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]
Canonical SMILES CACTVS 3.385 C[C@H](O[P]([O-])(=O)Cc1ccc(NC(C)=O)cc1)c2ccccc2
Canonical SMILES OpenEye OEToolkits 1.7.5 C[C@@H](c1ccccc1)OP(=O)(Cc2ccc(cc2)NC(=O)C)[O-]

IUPAC InChI

InChI=1S/C17H20NO4P/c1-13(16-6-4-3-5-7-16)22-23(20,21)12-15-8-10-17(11-9-15)18-14(2)19/h3-11,13H,12H2,1-2H3,(H,18,19)(H,20,21)/p-1/t13-/m0/s1

IUPAC InChI key

YPTMOJMDCPUCJT-ZDUSSCGKSA-M
SH4

wwPDB Information

Atom count

42 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2003-09-29

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned