Chemical Components in the PDB

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BLK : Summary

Code

BLK

One-letter code

X

Molecule name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-O-[(R)-({(2S)-2-amino-6-[(tert-butoxycarbonyl)amino]hexanoyl}oxy)(hydroxy)phosphoryl]adenosine
OpenEye OEToolkits 1.7.6 [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] (2S)-2-azanyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

Formula

C21 H34 N7 O10 P

Formal charge

0

Molecular weight

575.509 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(OC(C)(C)C)NCCCCC(N)C(=O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 CC(C)(C)OC(=O)NCCCC[CH](N)C(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCCC(C(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)O)N
Canonical SMILES CACTVS 3.370 CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)O[P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 CC(C)(C)OC(=O)NCCCC[C@@H](C(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O)N

IUPAC InChI

InChI=1S/C21H34N7O10P/c1-21(2,3)37-20(32)24-7-5-4-6-11(22)19(31)38-39(33,34)35-8-12-14(29)15(30)18(36-12)28-10-27-13-16(23)25-9-26-17(13)28/h9-12,14-15,18,29-30H,4-8,22H2,1-3H3,(H,24,32)(H,33,34)(H2,23,25,26)/t11-,12+,14+,15+,18+/m0/s1

IUPAC InChI key

XYDQQGDGPLGSGU-URQYDQELSA-N
BLK

wwPDB Information

Atom count

73 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-05-01

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned