Chemical Components in the PDB

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2MD : Summary

Code

2MD

One-letter code

X

Molecule name

GUANYLATE-O'-PHOSPHORIC ACID MONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,5,6,7,8A,9,10,10A-OCTAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL) ESTER

Synonyms

MOLYBDENUM COFACTOR,BIS (MOLYBDOPTERIN GUANINE DINUCLEOTIDE)

Systematic names

ProgramVersionName
ACDLabs 10.04 5'-O-[(R)-{[(S)-{[(5aR,6R,7S,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,6,7,8,9a,10-octahydro-4H-pyrano[3,2-g]pteridin-8-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]guanosine
OpenEye OEToolkits 1.5.0 [(5aR,6R,7S,8R,9aR)-2-amino-4-oxo-6,7-bis-sulfanyl-3,5,5a,6,7,8,9a,10-octahydropyrano[5,6-g]pteridin-8-yl]methyl [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate

Formula

C20 H28 N10 O13 P2 S2

Formal charge

0

Molecular weight

742.573 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C1C=2NC3C(S)C(S)C(OC3NC=2N=C(N)N1)COP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(O)C6O
SMILES CACTVS 3.341 NC1=NC2=C(N[CH]3[CH](S)[CH](S)[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)O[CH]3N2)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OCC4C(C(C5C(O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N
Canonical SMILES CACTVS 3.341 NC1=NC2=C(N[C@H]3[C@@H](S)[C@@H](S)[C@@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C(=O)NC(=Nc56)N)O[C@H]3N2)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@@](=O)(O)O[P@@](=O)(O)OC[C@@H]4[C@@H]([C@@H]([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)S)O)O)N=C(NC2=O)N

IUPAC InChI

InChI=1S/C20H28N10O13P2S2/c21-19-26-13-7(15(33)28-19)24-6-12(47)11(46)5(41-17(6)25-13)2-40-45(37,38)43-44(35,36)39-1-4-9(31)10(32)18(42-4)30-3-23-8-14(30)27-20(22)29-16(8)34/h3-6,9-12,17-18,24,31-32,46-47H,1-2H2,(H,35,36)(H,37,38)(H3,22,27,29,34)(H4,21,25,26,28,33)/t4-,5-,6+,9-,10-,11+,12-,17-,18-/m1/s1

IUPAC InChI key

YDYCAANTTOPADF-JKOCJXFLSA-N
2MD

wwPDB Information

Atom count

75 (47 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-10-08

Last modified at

2020-06-17

Status

Released

Obsoleted

Not Assigned