Chemical Components in the PDB

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MCF : Summary

Code

MCF

One-letter code

X

Molecule name

(8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol

Systematic names

ProgramVersionName
ACDLabs 10.04 (8R)-3-(5-S-methyl-5-thio-beta-D-ribofuranosyl)-3,6,7,8-tetrahydroimidazo[4,5-d][1,3]diazepin-8-ol
OpenEye OEToolkits 1.5.0 (2R,3R,4S,5S)-2-[(8R)-8-hydroxy-7,8-dihydro-6H-imidazo[5,4-d][1,3]diazepin-3-yl]-5-(methylsulfanylmethyl)oxolane-3,4-diol

Formula

C12 H18 N4 O4 S

Formal charge

0

Molecular weight

314.361 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 n2c1c(N=CNCC1O)n(c2)C3OC(C(O)C3O)CSC
SMILES CACTVS 3.341 CSC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3[CH](O)CNC=Nc23
SMILES OpenEye OEToolkits 1.5.0 CSCC1C(C(C(O1)n2cnc3c2N=CNCC3O)O)O
Canonical SMILES CACTVS 3.341 CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3[C@H](O)CNC=Nc23
Canonical SMILES OpenEye OEToolkits 1.5.0 CSC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2N=CNC[C@H]3O)O)O

IUPAC InChI

InChI=1S/C12H18N4O4S/c1-21-3-7-9(18)10(19)12(20-7)16-5-15-8-6(17)2-13-4-14-11(8)16/h4-7,9-10,12,17-19H,2-3H2,1H3,(H,13,14)/t6-,7-,9-,10-,12-/m1/s1

IUPAC InChI key

QLPPCUVJNCMYFD-SANHVUMCSA-N
MCF

wwPDB Information

Atom count

39 (21 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-10-17

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned