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PDBeChem : Molecule Descriptors
Molecule : K2K
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C19H21N11O3/c20-15-11-17(25-6-23-15)29-10(28-11)3-1-2-4-22-5-9-13(31)14(32)19(33-9)30-8-27-12-16(21)24-7-26-18(12)30/h6-9,13-14,19,22,31-32H,2,4-5H2,(H2,21,24,26)(H3,20,23,25,28,29)/t9-,13-,14-,19-/m1/s1 |
2 |
InChIKey
|
InChI |
1.03 |
ZVZLLIKFDIWTQZ-NBKUUXFISA-N |
3 |
SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[CH]3O[CH](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[CH](O)[CH]3O |
4 |
SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)[nH]c(n2)C#CCCNCC3C(C(C(O3)n4cnc5c4ncnc5N)O)O)N |
5 |
Canonical SMILES
|
CACTVS |
3.385 |
Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CNCCC#Cc4[nH]c5ncnc(N)c5n4)[C@@H](O)[C@H]3O |
6 |
Canonical SMILES
|
OpenEye OEToolkits |
2.0.7 |
c1nc(c2c(n1)[nH]c(n2)C#CCCNC[C@@H]3[C@H]([C@H]([C@@H](O3)n4cnc5c4ncnc5N)O)O)N |
|