|
37H : Summary
Code
|
37H
|
One-letter code
|
X
|
Molecule name
|
(5S)-5-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl}-N~6~-carbamimidoyl-L-lysine
|
Systematic names
|
|
Formula
|
C17 H27 N9 O5
|
Formal charge
|
0
|
Molecular weight
|
437.454 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C(O)C(N)CCC(CNC(=[N@H])N)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O |
SMILES
|
CACTVS |
3.385 |
N[CH](CC[CH](CNC(N)=N)C[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)CC(CCC(C(=O)O)N)CNC(=N)N)O)O)N |
Canonical SMILES
|
CACTVS |
3.385 |
N[C@@H](CC[C@H](CNC(N)=N)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(O)=O |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
[H]/N=C(/N)\NC[C@@H](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)O |
|
IUPAC InChI | InChI=1S/C17H27N9O5/c18-8(16(29)30)2-1-7(4-22-17(20)21)3-9-11(27)12(28)15(31-9)26-6-25-10-13(19)23-5-24-14(10)26/h5-9,11-12,15,27-28H,1-4,18H2,(H,29,30)(H2,19,23,24)(H4,20,21,22)/t7-,8-,9+,11+,12+,15+/m0/s1 |
IUPAC InChI key | PRQKNHVENSAKGM-TVDBPQCTSA-N |
|
wwPDB Information |
Atom count
|
58 (31 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2014-06-30
|
Last modified at
|
2014-07-11
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|