Chemical Components in the PDB

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ZAP : Summary

Code

ZAP

One-letter code

X

Molecule name

[N-(BENZYLOXYCARBONYL)AMINO](4-AMIDINOPHENYL)METHANE-PHOSPHONATE

Synonyms

Z-AMIDINOPHENYLMETHANE-PHOSPHONATE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid
OpenEye OEToolkits 1.5.0 [(R)-(4-carbamimidoylphenyl)-phenylmethoxycarbonylamino-methyl]phosphonic acid

Formula

C16 H18 N3 O5 P

Formal charge

0

Molecular weight

363.305 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)C(c1ccc(C(=[N@H])N)cc1)NC(=O)OCc2ccccc2
SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)[CH](NC(=O)OCc2ccccc2)[P](O)(O)=O
SMILES OpenEye OEToolkits 1.5.0 [H]N=C(c1ccc(cc1)C(NC(=O)OCc2ccccc2)P(=O)(O)O)N
Canonical SMILES CACTVS 3.341 NC(=N)c1ccc(cc1)[C@H](NC(=O)OCc2ccccc2)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 1.5.0 [H]/N=C(\c1ccc(cc1)[C@H](NC(=O)OCc2ccccc2)P(=O)(O)O)/N

IUPAC InChI

InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

IUPAC InChI key

FSNDLCSOLUMYRH-OAHLLOKOSA-N
ZAP

wwPDB Information

Atom count

43 (25 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