Chemical Components in the PDB

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ZJS : Summary

Code

ZJS

One-letter code

X

Molecule name

N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)

Systematic names

ProgramVersionName
ACDLabs 12.01 N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
OpenEye OEToolkits 2.0.7 [(2~{R},3~{S},4~{R},5~{R})-5-[6-(3-methylbut-2-enylamino)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 C/C(C)=C\CNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
SMILES CACTVS 3.385 CC(C)=CCNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
SMILES OpenEye OEToolkits 2.0.7 CC(=CCNc1c2c(ncn1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)C
Canonical SMILES CACTVS 3.385 CC(C)=CCNc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
Canonical SMILES OpenEye OEToolkits 2.0.7 CC(=CCNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)C

IUPAC InChI

InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1

IUPAC InChI key

DUISZFLWBAPRBR-SDBHATRESA-N
ZJS

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

2021-04-30

Last modified at

2021-09-10

Status

Released

Obsoleted

Not Assigned