Chemical Components in the PDB

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P70 : Summary

Code

P70

One-letter code

X

Molecule name

(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine

Systematic names

ProgramVersionName
ACDLabs 12.01 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-phenylalanine
OpenEye OEToolkits 2.0.6 (2~{S})-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-phenyl-propanoic acid

Formula

C17 H19 N2 O7 P

Formal charge

0

Molecular weight

394.316 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 C(=O)(O)C(\N=C\c1c(c(C)ncc1COP(O)(O)=O)O)Cc2ccccc2
SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[CH](Cc2ccccc2)C(O)=O)c1O
SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC(Cc2ccccc2)C(=O)O)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P](O)(O)=O)c(C=N[C@@H](Cc2ccccc2)C(O)=O)c1O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@@H](Cc2ccccc2)C(=O)O)O

IUPAC InChI

InChI=1S/C17H19N2O7P/c1-11-16(20)14(13(8-18-11)10-26-27(23,24)25)9-19-15(17(21)22)7-12-5-3-2-4-6-12/h2-6,8-9,15,20H,7,10H2,1H3,(H,21,22)(H2,23,24,25)/b19-9+/t15-/m0/s1

IUPAC InChI key

HMZRFMUDSWAGSO-OMPOGXFXSA-N
P70

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-06-22

Last modified at

2018-10-05

Status

Released

Obsoleted

Not Assigned