Chemical Components in the PDB

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MTE : Summary

Code

MTE

One-letter code

X

Molecule name

PHOSPHONIC ACIDMONO-(2-AMINO-5,6-DIMERCAPTO-4-OXO-3,7,8A,9,10,10A-HEXAHYDRO-4H-8-OXA-1,3,9,10-TETRAAZA-ANTHRACEN-7-YLMETHYL)ESTER

Systematic names

ProgramVersionName
ACDLabs 10.04 [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
OpenEye OEToolkits 1.5.0 [(5aR,8R,9aR)-2-amino-4-oxo-6,7-bis-sulfanyl-3,5,5a,8,9a,10-hexahydropyrano[5,6-g]pteridin-8-yl]methyl dihydrogen phosphate

Formula

C10 H14 N5 O6 P S2

Formal charge

0

Molecular weight

395.352 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(O)OCC2OC3NC=1N=C(NC(=O)C=1NC3C(S)=C2S)N
SMILES CACTVS 3.341 NC1=NC2=C(N[CH]3[CH](N2)O[CH](CO[P](O)(O)=O)C(=C3S)S)C(=O)N1
SMILES OpenEye OEToolkits 1.5.0 C(C1C(=C(C2C(O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)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)C(=C3S)S)C(=O)N1
Canonical SMILES OpenEye OEToolkits 1.5.0 C([C@@H]1C(=C([C@H]2[C@@H](O1)NC3=C(N2)C(=O)NC(=N3)N)S)S)OP(=O)(O)O

IUPAC InChI

InChI=1S/C10H14N5O6PS2/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)/t2-,3+,9-/m1/s1

IUPAC InChI key

HPEUEJRPDGMIMY-IFQPEPLCSA-N
MTE

wwPDB Information

Atom count

38 (24 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

1999-07-08

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned