Chemical Components in the PDB

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YKG : Summary

Code

YKG

One-letter code

X

Molecule name

[(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 [(5-bromo-7-methyl-2-oxo-2H-1-benzopyran-4-yl)methyl]phosphonic acid
OpenEye OEToolkits 2.0.6 (5-bromanyl-7-methyl-2-oxidanylidene-chromen-4-yl)methylphosphonic acid

Formula

C11 H10 Br O5 P

Formal charge

0

Molecular weight

333.072 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Cc2cc(Br)c1C(CP(=O)(O)O)=CC(=O)Oc1c2
SMILES CACTVS 3.385 Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O
Canonical SMILES CACTVS 3.385 Cc1cc(Br)c2C(=CC(=O)Oc2c1)C[P](O)(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1cc2c(c(c1)Br)C(=CC(=O)O2)CP(=O)(O)O

IUPAC InChI

InChI=1S/C11H10BrO5P/c1-6-2-8(12)11-7(5-18(14,15)16)4-10(13)17-9(11)3-6/h2-4H,5H2,1H3,(H2,14,15,16)

IUPAC InChI key

AVDUOTYJUPESMO-UHFFFAOYSA-N
YKG

wwPDB Information

Atom count

28 (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