Chemical Components in the PDB

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J7C : Summary

Code

J7C

One-letter code

X

Molecule name

9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine

Systematic names

ProgramVersionName
ACDLabs 12.01 9-(6-carbamimidamido-5,6-dideoxy-beta-D-ribo-hexofuranosyl)-9H-purin-6-amine
OpenEye OEToolkits 1.7.6 1-[2-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]ethyl]guanidine

Formula

C12 H18 N8 O3

Formal charge

0

Molecular weight

322.323 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 n1c(c2c(nc1)n(cn2)C3C(C(O)C(CCN/C(N)=N)O3)O)N
SMILES CACTVS 3.385 NC(=N)NCC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)ncnc23
SMILES OpenEye OEToolkits 1.7.6 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CCNC(=N)N)O)O)N
Canonical SMILES CACTVS 3.385 NC(=N)NCC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23
Canonical SMILES OpenEye OEToolkits 1.7.6 [H]/N=C(\N)/NCC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O

IUPAC InChI

InChI=1S/C12H18N8O3/c13-9-6-10(18-3-17-9)20(4-19-6)11-8(22)7(21)5(23-11)1-2-16-12(14)15/h3-5,7-8,11,21-22H,1-2H2,(H2,13,17,18)(H4,14,15,16)/t5-,7-,8-,11-/m1/s1

IUPAC InChI key

OIGRVZYOOMUALG-IOSLPCCCSA-N
J7C

wwPDB Information

Atom count

41 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2016-03-03

Last modified at

2016-11-04

Status

Released

Obsoleted

Not Assigned