Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

Explore the latest updates on our new PDBe-KB ligand pages, now with PDBeChem functionality and many more features.

CV2 : Summary

Code

CV2

One-letter code

X

Molecule name

(S)-(1-amino-2phenylallyl)phosphonic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 [(1~{S})-1-azanyl-2-phenyl-prop-2-enyl]phosphonic acid

Formula

C9 H12 N O3 P

Formal charge

0

Molecular weight

213.17 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 N[CH](C(=C)c1ccccc1)[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 C=C(c1ccccc1)C(N)P(=O)(O)O
Canonical SMILES CACTVS 3.385 N[C@H](C(=C)c1ccccc1)[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 C=C(c1ccccc1)[C@@H](N)P(=O)(O)O

IUPAC InChI

InChI=1S/C9H12NO3P/c1-7(9(10)14(11,12)13)8-5-3-2-4-6-8/h2-6,9H,1,10H2,(H2,11,12,13)/t9-/m0/s1

IUPAC InChI key

JUVPNYIYKLIRHO-VIFPVBQESA-N
CV2

wwPDB Information

Atom count

26 (14 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-12-06

Last modified at

2019-06-21

Status

Released

Obsoleted

Not Assigned