Chemical Components in the PDB

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ZAF : Summary

Code

ZAF

One-letter code

X

Molecule name

O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID

Systematic names

ProgramVersionName
ACDLabs 10.04 (2S)-2-{[(R)-[(1R)-1-({N-[(benzyloxy)carbonyl]-L-alanyl}amino)ethyl](hydroxy)phosphoryl]oxy}-3-phenylpropanoic acid
OpenEye OEToolkits 1.5.0 (2S)-2-[hydroxy-[(1R)-1-[[(2S)-2-phenylmethoxycarbonylaminopropanoyl]amino]ethyl]phosphoryl]oxy-3-phenyl-propanoic acid

Formula

C22 H27 N2 O8 P

Formal charge

0

Molecular weight

478.432 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C(O)C(OP(=O)(O)C(NC(=O)C(NC(=O)OCc1ccccc1)C)C)Cc2ccccc2
SMILES CACTVS 3.341 C[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)[P](O)(=O)O[CH](Cc2ccccc2)C(O)=O
SMILES OpenEye OEToolkits 1.5.0 CC(C(=O)NC(C)P(=O)(O)OC(Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2
Canonical SMILES CACTVS 3.341 C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@](O)(=O)O[C@@H](Cc2ccccc2)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 C[C@@H](C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O)NC(=O)OCc2ccccc2

IUPAC InChI

InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1

IUPAC InChI key

UPJNMOBJDSFRTI-FCEWJHQRSA-N
ZAF

wwPDB Information

Atom count

60 (33 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned