Chemical Components in the PDB

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78K : Summary

Code

78K

One-letter code

X

Molecule name

(2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.5 (2~{R})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[[4-azanyl-1-(methoxymethyl)-2-oxidanylidene-pyrimidin-5-yl]methyl]amino]-2-azanyl-butanoic acid

Formula

C21 H30 N10 O7

Formal charge

0

Molecular weight

534.526 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COCN1C=C(CN(CC[CH](N)C(O)=O)C[CH]2O[CH]([CH](O)[CH]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
SMILES OpenEye OEToolkits 2.0.5 COCN1C=C(C(=NC1=O)N)CN(CCC(C(=O)O)N)CC2C(C(C(O2)n3cnc4c3ncnc4N)O)O
Canonical SMILES CACTVS 3.385 COCN1C=C(CN(CC[C@@H](N)C(O)=O)C[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)C(=NC1=O)N
Canonical SMILES OpenEye OEToolkits 2.0.5 COCN1C=C(C(=NC1=O)N)CN(CC[C@H](C(=O)O)N)C[C@@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4N)O)O

IUPAC InChI

InChI=1S/C21H30N10O7/c1-37-9-30-5-10(16(23)28-21(30)36)4-29(3-2-11(22)20(34)35)6-12-14(32)15(33)19(38-12)31-8-27-13-17(24)25-7-26-18(13)31/h5,7-8,11-12,14-15,19,32-33H,2-4,6,9,22H2,1H3,(H,34,35)(H2,23,28,36)(H2,24,25,26)/t11-,12-,14-,15-,19-/m1/s1

IUPAC InChI key

UCWJYOSDGSOMTM-FSVZYJJUSA-N
78K

wwPDB Information

Atom count

68 (38 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-09-12

Last modified at

2017-09-15

Status

Released

Obsoleted

Not Assigned