|
44K : Summary
Code
|
44K
|
One-letter code
|
X
|
Molecule name
|
N-({[(1R,3S)-3-(6-amino-9H-purin-9-yl)cyclopentyl]methyl}sulfamoyl)-5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
|
Systematic names
|
|
Formula
|
C21 H31 N9 O4 S2
|
Formal charge
|
0
|
Molecular weight
|
537.659 Da
|
SMILES
|
Type | Program | Version | Descriptor |
SMILES
|
ACDLabs |
12.01 |
O=C1NC2C(SCC2N1)CCCCC(=O)NS(=O)(=O)NCC5CCC(n3c4ncnc(N)c4nc3)C5 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3CC[CH](CN[S](=O)(=O)NC(=O)CCCC[CH]4SC[CH]5NC(=O)N[CH]45)C3 |
SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)C3CCC(C3)CNS(=O)(=O)NC(=O)CCCCC4C5C(CS4)NC(=O)N5)N |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@H]3CC[C@@H](CN[S](=O)(=O)NC(=O)CCCC[C@@H]4SC[C@@H]5NC(=O)N[C@H]45)C3 |
Canonical SMILES
|
OpenEye OEToolkits |
1.9.2 |
c1nc(c2c(n1)n(cn2)[C@H]3CC[C@H](C3)CNS(=O)(=O)NC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5)N |
|
IUPAC InChI | InChI=1S/C21H31N9O4S2/c22-19-18-20(24-10-23-19)30(11-25-18)13-6-5-12(7-13)8-26-36(33,34)29-16(31)4-2-1-3-15-17-14(9-35-15)27-21(32)28-17/h10-15,17,26H,1-9H2,(H,29,31)(H2,22,23,24)(H2,27,28,32)/t12-,13+,14+,15+,17+/m1/s1 |
IUPAC InChI key | WZGWWAMUOOWNHU-MDLJMBGESA-N |
|
wwPDB Information |
Atom count
|
67 (36 without Hydrogen)
|
Polymer type
|
Bound ligand
|
Type description
|
NON-POLYMER
|
Type code
|
HETAIN
|
Is modified
|
No
|
Standard parent
|
Not Assigned
|
Defined at
|
2015-02-04
|
Last modified at
|
2015-08-28
|
Status
|
Released
|
Obsoleted
|
Not Assigned
|
|