Chemical Components in the PDB

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6C6 : Summary

Code

6C6

One-letter code

X

Molecule name

N-cyclopentyladenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-cyclopentyladenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 1.7.6 [(2R,3S,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

Formula

C15 H22 N5 O7 P

Formal charge

0

Molecular weight

415.338 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NC3CCCC3)C(O)C4O
SMILES CACTVS 3.370 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)NC4CCCC4
Canonical SMILES CACTVS 3.370 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)n2cnc3c(NC4CCCC4)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC4CCCC4

IUPAC InChI

InChI=1S/C15H22N5O7P/c21-11-9(5-26-28(23,24)25)27-15(12(11)22)20-7-18-10-13(16-6-17-14(10)20)19-8-3-1-2-4-8/h6-9,11-12,15,21-22H,1-5H2,(H,16,17,19)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

ZLXWBMMFOMQXRH-SDBHATRESA-N
6C6

wwPDB Information

Atom count

50 (28 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-07-13

Last modified at

2012-12-28

Status

Released

Obsoleted

Not Assigned