Chemical Components in the PDB

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CF5 : Summary

Code

CF5

One-letter code

X

Molecule name

COFORMYCIN 5'-PHOSPHATE

Systematic names

ProgramVersionName
ACDLabs 10.04 (8R)-3-(5-O-phosphono-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
OpenEye OEToolkits 1.5.0 [(2R,3S,4R,5R)-3,4-dihydroxy-5-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[5,4-d][1,3]diazepin-3-yl]oxolan-2-yl]methyl dihydrogen phosphate

Formula

C11 H17 N4 O8 P

Formal charge

0

Molecular weight

364.248 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC3OC(n2cnc1c2N=CNCC1O)C(O)C3O
SMILES CACTVS 3.341 O[CH]1CNC=Nc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)O)O)O)N=CNCC2O
Canonical SMILES CACTVS 3.341 O[C@@H]1CNC=Nc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N=CNC[C@H]2O

IUPAC InChI

InChI=1S/C11H17N4O8P/c16-5-1-12-3-13-10-7(5)14-4-15(10)11-9(18)8(17)6(23-11)2-22-24(19,20)21/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9-,11-/m1/s1

IUPAC InChI key

LWLMFZVGOXTQAI-LODYRLCVSA-N
CF5

wwPDB Information

Atom count

41 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-06-29

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned