Chemical Components in the PDB

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MSS : Summary

Code

MSS

One-letter code

X

Molecule name

(MOLYBDOPTERIN-S,S)-OXO-MOLYBDENUM

Systematic names

ProgramVersionName
ACDLabs 10.04 oxo(phosphate)molybdenum

Formula

C10 H12 Mo N5 O7 P S2

Formal charge

0

Molecular weight

505.275 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC3NC=4N=C(N)NC(=O)C=4NC3C=1S[Mo](=O)SC=12
SMILES CACTVS 3.341 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C(C1C2=C(C3C(O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O
Canonical SMILES CACTVS 3.341 NC1=NC2=C(N[C@@H]3[C@H](N2)O[C@H](CO[P](O)(O)=O)C4=C3S[Mo](=O)S4)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1C2=C([C@H]3[C@@H](O1)NC4=C(N3)C(=O)NC(=N4)N)S[Mo](=O)S2)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H14N5O6PS2.Mo.O/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19;;/h2-3,9,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16);;/q;+2;/p-2/t2-,3+,9-;;/m1../s1

IUPAC InChI key

BDXDYZBRBRKVRM-MRZGRPIRSA-L
MSS

wwPDB Information

Atom count

38 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2005-03-04

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned