KCF-S / annotation | COMPOUND | DRUG | KNApSAcK |
---|---|---|---|
 | #S / #C | #S / #C | #S / #C |
BOND | Â | Â | Â |
C5a-N1b / amide bond | 4174 / 2192 | 2678 / 1385 | 6784 / 2528 |
C7a-O7a / carboxylate ester bond | 3040 / 2198 | 1787 / 1329 | 21857 / 13166 |
C5a-S2a / thioester bond | 455 / 453 | 31 / 30 | 36 / 36 |
N2b-N2b / diazo bond | 83 / 73 | 83 / 19 | 11 / 11 |
S3a-S3a / disulfide bond | 40 / 37 | 40 / 26 | 43 / 33 |
N1b-N1b / hydrazine bond | 15 / 13 | 22 / 15 | 3 / 3 |
TRIPLET | Â | Â | Â |
C6a-C1c-N1a / alpha-amino acid | 512 / 484 | 113 / 104 | 191 / 183 |
C5a-C1b-C5a / beta-keto carbonyl | 270 / 106 | 6 / 6 | 36 / 36 |
C6a-C5a-O5a / alpha-keto carboxylate | 169 / 168 | 10 / 8 | 46 / 46 |
C6a-C1c-O1a / alpha-hydroxy carboxylate | 167 / 154 | 236 / 137 | 108 / 87 |
VICINITY | Â | Â | Â |
C1y(C1y+C1y+O1a) / cyclic secondary alcohol | 10099 / 3090 | 1171 / 388 | 49015 / 11697 |
C8y(C8x+C8x+O1a) / phenolic hydroxy | 1562 / 1263 | 376 / 313 | 9978 / 7219 |
C5a(N1b+N1b+O5a) / pseudourea | 66 / 65 | 82 / 77 | 46 / 43 |
N1c(C1b+C1b+C1b) / tertiary amine | 54 / 48 | 302 / 235 | 0 / 0 |
C5x(N1x+N1x+O5x) / cyclic pseudourea | 36 / 36 | 30 / 29 | 20 / 20 |
RING | Â | Â | Â |
C1y(C1b)-C1y(O1a)-C1y(O1a)-C1y(O1a)-C1y(O2a)-O2x / pyranose sugar ring | 1024 / 824 | 64 / 54 | 7670 / 6187 |
C8x-N4y(C1y)-C8y(N5x)-C8y(C8y)-N5x / imidazole ring | 549 / 535 | 48 / 47 | 84 / 84 |
C8x-N4y(C1y)-C8y-N5x-C8x-N5x-C8y(N1a)-C8y-N5x / adenine ring | 428 / 420 | 17 / 17 | 55 / 55 |
C1x-C1x-N1y(C1b)-C1x-C1x-N1y(C1b) / piperazine ring | 7 / 7 | 45 / 45 | 0 / 0 |
C8x-C8y(C2b)-C8x-C8y(O1a)-C8y(O1a)-C8y(O1a) / 5-alenylbenzene-1,2,3-triol | 3 / 3 | 0 / 0 | 12 / 12 |
SKELETON | Â | Â | Â |
C1b(O2b)-C1y(O2x)-C1y(O1a)-C1y(O1a)-C1y(N4y+O2x) / ribofuranose | 255 / 255 | 20 / 20 | 62 / 62 |
C1x(N1y)-C1x(N1y) / ethylenediamine in ring | 136 / 136 | 702 / 702 | 0 / 0 |
C1a-C1c(C1a)-C1b-C1c(N1b)-C5a(N1b+O5a) / leucine residue | 102 / 102 | 79 / 79 | 228 / 228 |
C7a(O6a+O7a)-C8y-C8x-C8x-C8y(O2a)-C8x-C8x / p-hydroxybenzoate residue | 0 / 0 | 3 / 3 | 51 / 51 |
INORGANIC | Â | Â | Â |
O1c-P1b(O2b(C1y))(O1c)-O1c | 520 / 520 | 19 / 19 | 66 / 66 |
/ cyclic secondary alcohol orthophosphate | Â | Â | Â |
O1c-P1b(O2b(C1b))(O1c)-O1c | 387 / 387 | 43 / 43 | 97 / 97 |
/ primary alcohol orthophosphate | Â | Â | Â |
O1c-P1b(O2b(C1y))(O2b(C1b))-O1c / cyclic orthophosphate | 173 / 173 | 2 / 2 | 2 / 2 |
O3a-N2b(C8y)-O3a / aryl nitro | 304 / 304 | 164 / 164 | 48 / 48 |
N2b(C2c)-O1b / oxime | 27 / 27 | 22 / 22 | 61 / 61 |