Chemical Components in the PDB

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X5J : Summary

Code

X5J

One-letter code

X

Molecule name

(2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione

Systematic names

ProgramVersionName
ACDLabs 12.01 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
OpenEye OEToolkits 2.0.7 2-azanyl-9-[(1~{R},3~{R},6~{R},8~{R},10~{S},12~{R},15~{R},17~{R},18~{R})-18-oxidanyl-3,12-bis(oxidanylidene)-8-(pyrimidin-4-ylamino)-3,12-bis(sulfanyl)-2,4,11,13,16-pentaoxa-3$l^{5},12$l^{5}-diphosphatricyclo[13.2.1.0^{6,10}]octadecan-17-yl]-1~{H}-purin-6-one

Formula

C20 H26 N8 O9 P2 S2

Formal charge

0

Molecular weight

648.546 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1nc6c(n1C2OC3COP(=O)(OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=C(NC6=O)N
SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3[CH]4O)Nc6ccncn6
SMILES OpenEye OEToolkits 2.0.7 c1cncnc1NC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O)S
Canonical SMILES CACTVS 3.385 NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C@@H]4O)Nc6ccncn6
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cncnc1N[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S

IUPAC InChI

InChI=1S/C20H26N8O9P2S2/c21-20-26-17-14(18(30)27-20)24-8-28(17)19-16-15(29)12(35-19)6-34-38(31,40)36-11-4-10(25-13-1-2-22-7-23-13)3-9(11)5-33-39(32,41)37-16/h1-2,7-12,15-16,19,29H,3-6H2,(H,31,40)(H,32,41)(H,22,23,25)(H3,21,26,27,30)/t9-,10-,11+,12-,15-,16-,19-,38-,39-/m1/s1

IUPAC InChI key

DXJHOSYLPZBMEZ-FEFYGENMSA-N
X5J

wwPDB Information

Atom count

67 (41 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2020-11-30

Last modified at

2021-05-28

Status

Released

Obsoleted

Not Assigned