Chemical Components in the PDB

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9HC : Summary

Code

9HC

One-letter code

X

Molecule name

[4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate

Systematic names

ProgramVersionName
OpenEye OEToolkits 1.7.6 [4-[3-(4-bromophenyl)-3-oxidanylidene-propyl]-6-methyl-5-oxidanyl-pyridin-3-yl]methyl phosphate

Formula

C16 H15 Br N O6 P

Formal charge

-2

Molecular weight

428.171 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O
Canonical SMILES CACTVS 3.385 Cc1ncc(CO[P]([O-])([O-])=O)c(CCC(=O)c2ccc(Br)cc2)c1O
Canonical SMILES OpenEye OEToolkits 1.7.6 Cc1c(c(c(cn1)COP(=O)([O-])[O-])CCC(=O)c2ccc(cc2)Br)O

IUPAC InChI

InChI=1S/C16H17BrNO6P/c1-10-16(20)14(12(8-18-10)9-24-25(21,22)23)6-7-15(19)11-2-4-13(17)5-3-11/h2-5,8,20H,6-7,9H2,1H3,(H2,21,22,23)/p-2

IUPAC InChI key

LURUZQWETZCIOP-UHFFFAOYSA-L
9HC

wwPDB Information

Atom count

40 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2015-12-17

Last modified at

2016-02-26

Status

Released

Obsoleted

Not Assigned