| PDB CCD ID: | D1A |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C18 H17 N7 O3 |
| InChI: | InChI=1S/C18H17N7O3/c1-10(23-24-18(19)20)11-5-7-13(8-6-11)21-17(26)14-9-12-3-2-4-15(25(27)28)16(12)22-14/h2-9,22H,1H3,(H,21,26)(H4,19,20,24)/b23-10+ |
| InChIKey: | ZKHRFTLMLVMQMS-AUEPDCJTSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1 | | OpenEye OEToolkits 1.9.2 | CC(=NNC(=N)N)c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-] | | ACDLabs 12.01 | [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc(\C(=N\NC(=[N@H])N)C)cc3 | | CACTVS 3.385 | CC(=N\NC(N)=N)/c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O)c2)cc1 | | OpenEye OEToolkits 1.9.2 | [H]/N=C(\N)/N/N=C(\C)/c1ccc(cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-] |
|
| Name: | N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide |
| ZINC: | ZINC000095920524 |
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