Chemical Components in the PDB

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KGJ : Summary

Code

KGJ

One-letter code

X

Molecule name

[1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium

Systematic names

ProgramVersionName
ACDLabs 12.01 [(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-20-(dioxido-lambda~5~-azanylidene)-3,5,9-trihydroxy-8,8,20-trimethyl-3,5-dioxido-10,14,19-trioxo-2,4,6-trioxa-11,15,18-triaza-3lambda~5~,5lambda~5~-diphosphaicos-1-yl]oxidanide (non-preferred name)
OpenEye OEToolkits 2.0.7 [1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylamino]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azanium

Formula

C24 H39 N9 O19 P3

Formal charge

-1

Molecular weight

850.537 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(cn2)C3OC(C(C3O)OP(=O)(O)O)COP(OP(OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)/C(C)=[N+](\[O-])[O-])(O)=O)(O)=O)N
SMILES CACTVS 3.385 CC(C(=O)NCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]
SMILES OpenEye OEToolkits 2.0.7 CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O
Canonical SMILES CACTVS 3.385 CC(C(=O)NCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)=[N+]([O-])[O-]
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=[N+]([O-])[O-])C(=O)NCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O)O

IUPAC InChI

InChI=1S/C24H39N9O19P3/c1-12(33(39)40)21(37)28-7-6-26-14(34)4-5-27-22(38)18(36)24(2,3)9-49-55(46,47)52-54(44,45)48-8-13-17(51-53(41,42)43)16(35)23(50-13)32-11-31-15-19(25)29-10-30-20(15)32/h10-11,13,16-18,23,35-36H,4-9H2,1-3H3,(H9-,25,26,27,28,29,30,34,37,38,39,40,41,42,43,44,45,46,47)/q-1/t13-,16-,17-,18+,23-/m1/s1

IUPAC InChI key

NCNYDGGYTDSUKJ-CUDSEXNASA-N
KGJ

wwPDB Information

Atom count

94 (55 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2018-12-03

Last modified at

2019-04-05

Status

Released

Obsoleted

Not Assigned