Chemical Components in the PDB

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TWB : Summary

Code

TWB

One-letter code

X

Molecule name

[(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(6,7-dimethyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6 (6,7-dimethyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid

Formula

C12 H13 O5 P

Formal charge

0

Molecular weight

268.202 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc1c(cc2c(c1)OC(C=C2CP(O)(O)=O)=O)C
SMILES CACTVS 3.385 Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1cc2OC(=O)C=C(C[P](O)(O)=O)c2cc1C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(cc1C)OC(=O)C=C2CP(=O)(O)O

IUPAC InChI

InChI=1S/C12H13O5P/c1-7-3-10-9(6-18(14,15)16)5-12(13)17-11(10)4-8(7)2/h3-5H,6H2,1-2H3,(H2,14,15,16)

IUPAC InChI key

XVHQGEOFAUWESF-UHFFFAOYSA-N
TWB

wwPDB Information

Atom count

31 (18 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-04-17

Last modified at

2019-04-12

Status

Released

Obsoleted

Not Assigned