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PDBeChem : Molecule Descriptors
Molecule : 1NQ
Encodings of molecule in descriptor strings
Record | Name | Program | Version | Name |
1 |
InChI
|
InChI |
1.03 |
InChI=1S/C22H26N6O3S2/c1-2-24-21(30)15-3-4-16(32-15)22(31)25-8-5-13-6-9-28(10-7-13)20-18-14(26-12-27-20)11-17(33-18)19(23)29/h3-4,11-13H,2,5-10H2,1H3,(H2,23,29)(H,24,30)(H,25,31) |
2 |
InChIKey
|
InChI |
1.03 |
IXDTWYVAYLILOL-UHFFFAOYSA-N |
3 |
SMILES
|
ACDLabs |
12.01 |
O=C(c4sc(C(=O)NCCC3CCN(c2ncnc1c2sc(C(=O)N)c1)CC3)cc4)NCC |
4 |
SMILES
|
CACTVS |
3.370 |
CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O |
5 |
SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3 |
6 |
Canonical SMILES
|
CACTVS |
3.370 |
CCNC(=O)c1sc(cc1)C(=O)NCCC2CCN(CC2)c3ncnc4cc(sc34)C(N)=O |
7 |
Canonical SMILES
|
OpenEye OEToolkits |
1.7.6 |
CCNC(=O)c1ccc(s1)C(=O)NCCC2CCN(CC2)c3c4c(cc(s4)C(=O)N)ncn3 |
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