Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

BMN : Summary

Code

BMN

One-letter code

X

Molecule name

(1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol

Systematic names

ProgramVersionName
ACDLabs 12.01 (1R)-1,4-anhydro-2-deoxy-1-(3-methoxynaphthalen-2-yl)-5-O-phosphono-D-erythro-pentitol
OpenEye OEToolkits 1.7.2 [(2R,3S,5R)-5-(3-methoxynaphthalen-2-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

Formula

C16 H19 O7 P

Formal charge

0

Molecular weight

354.292 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(OCC3OC(c2cc1ccccc1cc2OC)CC3O)O
SMILES CACTVS 3.370 COc1cc2ccccc2cc1[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
SMILES OpenEye OEToolkits 1.7.2 COc1cc2ccccc2cc1C3CC(C(O3)COP(=O)(O)O)O
Canonical SMILES CACTVS 3.370 COc1cc2ccccc2cc1[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3
Canonical SMILES OpenEye OEToolkits 1.7.2 COc1cc2ccccc2cc1[C@H]3C[C@@H]([C@H](O3)COP(=O)(O)O)O

IUPAC InChI

InChI=1S/C16H19O7P/c1-21-14-7-11-5-3-2-4-10(11)6-12(14)15-8-13(17)16(23-15)9-22-24(18,19)20/h2-7,13,15-17H,8-9H2,1H3,(H2,18,19,20)/t13-,15+,16+/m0/s1

IUPAC InChI key

CYEAIBNOGXXKTF-NUEKZKHPSA-N
BMN

wwPDB Information

Atom count

43 (24 without Hydrogen)

Polymer type

Deoxy ribonucleotide

Type description

DNA LINKING

Type code

ATOMN

Is modified

No

Standard parent

Not Assigned

Defined at

2011-07-29

Last modified at

2012-06-01

Status

Released

Obsoleted

Not Assigned