Chemical Components in the PDB

pdbe.org/chem
wwPDB
EMDataBank
spacer

SAD : Summary

Code

SAD

One-letter code

X

Molecule name

BETA-METHYLENE-SELENAZOLE-4-CARBOXYAMIDE-ADENINE DINUCLEOTIDE

Systematic names

ProgramVersionName
ACDLabs 10.04 [(2R,3R,4S,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4S,5R)-5-(4-carbamoyl-1,3-selenazol-2-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl methanediylbis[hydrogen (R,S)-phosphonate] (non-preferred name)
OpenEye OEToolkits 1.5.0 [[(2R,3S,4R,5R)-5-(4-aminocarbonyl-1,3-selenazol-2-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]methyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy]phosphinic acid

Formula

C20 H27 N7 O13 P2 Se

Formal charge

0

Molecular weight

714.375 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=P(O)(OCC3OC(n1c2ncnc(N)c2nc1)C(O)C3O)CP(=O)(O)OCC5OC(c4nc(c[se]4)C(=O)N)C(O)C5O
SMILES CACTVS 3.341 NC(=O)c1c[se]c(n1)[CH]2O[CH](CO[P](O)(=O)C[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O
SMILES OpenEye OEToolkits 1.5.0 c1c(nc([se]1)C2C(C(C(O2)COP(=O)(CP(=O)(O)OCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N
Canonical SMILES CACTVS 3.341 NC(=O)c1c[se]c(n1)[C@@H]2O[C@H](CO[P@](O)(=O)C[P@](O)(=O)OC[C@H]3O[C@H]([C@@H](O)[C@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@@H]2O
Canonical SMILES OpenEye OEToolkits 1.5.0 c1c(nc([se]1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO[P@](=O)(C[P@@](=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)O)O)O)C(=O)N

IUPAC InChI

InChI=1S/C20H27N7O13P2Se/c21-16-10-18(24-4-23-16)27(5-25-10)20-14(31)12(29)9(40-20)2-38-42(35,36)6-41(33,34)37-1-8-11(28)13(30)15(39-8)19-26-7(3-43-19)17(22)32/h3-5,8-9,11-15,20,28-31H,1-2,6H2,(H2,22,32)(H,33,34)(H,35,36)(H2,21,23,24)/t8-,9-,11-,12+,13+,14+,15-,20-/m1/s1

IUPAC InChI key

BQVYVGJIUMNETO-SFUJTQNPSA-N
SAD

wwPDB Information

Atom count

70 (43 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