Chemical Components in the PDB

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0Y0 : Summary

Code

0Y0

One-letter code

X

Molecule name

5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine

Systematic names

ProgramVersionName
ACDLabs 12.01 5'-{[(3S)-3-amino-3-carboxypropyl]amino}-5'-deoxyadenosine
OpenEye OEToolkits 1.7.6 (2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylamino]-2-azanyl-butanoic acid

Formula

C14 H21 N7 O5

Formal charge

0

Molecular weight

367.36 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C(N)CCNCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
SMILES CACTVS 3.370 N[CH](CCNC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23)C(O)=O
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CNCCC(C(=O)O)N)O)O)N
Canonical SMILES CACTVS 3.370 N[C@@H](CCNC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CNCC[C@@H](C(=O)O)N)O)O)N

IUPAC InChI

InChI=1S/C14H21N7O5/c15-6(14(24)25)1-2-17-3-7-9(22)10(23)13(26-7)21-5-20-8-11(16)18-4-19-12(8)21/h4-7,9-10,13,17,22-23H,1-3,15H2,(H,24,25)(H2,16,18,19)/t6-,7+,9+,10+,13+/m0/s1

IUPAC InChI key

WSOGVCAFRBSBRE-WFMPWKQPSA-N
0Y0

wwPDB Information

Atom count

47 (26 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2012-09-07

Last modified at

2014-02-21

Status

Released

Obsoleted

Not Assigned