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| Ligand ID | I1F |
| InChI | InChI=1S/C25H25N7O6/c26-23(27)16-3-5-17(6-4-16)24(35)28-21(11-15-1-7-19(8-2-15)32(37)38)25(36)30-10-9-20-18(12-30)13-31(29-20)14-22(33)34/h1-8,13,21H,9-12,14H2,(H3,26,27)(H,28,35)(H,33,34)/t21-/m0/s1 |
| InChIKey | ZQZLGBZLYCAJEL-NRFANRHFSA-N |
| SMILES | | Software | SMILES |
|---|
| ACDLabs 12.01 | N=C(N)c1ccc(cc1)C(=O)NC(Cc1ccc(cc1)[N+]([O-])=O)C(=O)N1Cc2cn(nc2CC1)CC(=O)O | | OpenEye OEToolkits 2.0.7 | c1cc(ccc1CC(C(=O)N2CCc3c(cn(n3)CC(=O)O)C2)NC(=O)c4ccc(cc4)C(=N)N)[N+](=O)[O-] | | OpenEye OEToolkits 2.0.7 | [H]/N=C(/c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+](=O)[O-])C(=O)N3CCc4c(cn(n4)CC(=O)O)C3)\N | | CACTVS 3.385 | NC(=N)c1ccc(cc1)C(=O)N[CH](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3 | | CACTVS 3.385 | NC(=N)c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)[N+]([O-])=O)C(=O)N3CCc4nn(CC(O)=O)cc4C3 |
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| Formula | C25 H25 N7 O6 |
| Name | {5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid |
| ChEMBL | CHEMBL4078717 |
| DrugBank | |
| ZINC |
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| PDB chain | 7tct Chain B Residue 2005
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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