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| Ligand ID | N9U |
| InChI | InChI=1S/C20H27N5O6/c1-2-3-8-30-20(29)24-16(19(27)28)11-23-17(26)10-14-9-15(25-31-14)12-4-6-13(7-5-12)18(21)22/h4-7,14,16H,2-3,8-11H2,1H3,(H3,21,22)(H,23,26)(H,24,29)(H,27,28)/t14-,16+/m1/s1 |
| InChIKey | SRRJCHGGTPFZSS-ZBFHGGJFSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 12.01 | O=C(O)C(NC(=O)OCCCC)CNC(=O)CC1CC(=NO1)c1ccc(cc1)C(=N)N | | OpenEye OEToolkits 2.0.7 | [H]/N=C(\c1ccc(cc1)C2=NO[C@H](C2)CC(=O)NC[C@@H](C(=O)O)NC(=O)OCCCC)/N | | CACTVS 3.385 | CCCCOC(=O)N[CH](CNC(=O)C[CH]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O | | CACTVS 3.385 | CCCCOC(=O)N[C@@H](CNC(=O)C[C@H]1CC(=NO1)c2ccc(cc2)C(N)=N)C(O)=O | | OpenEye OEToolkits 2.0.7 | CCCCOC(=O)NC(CNC(=O)CC1CC(=NO1)c2ccc(cc2)C(=N)N)C(=O)O |
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| Formula | C20 H27 N5 O6 |
| Name | Roxifiban;
N-(butoxycarbonyl)-3-{2-[(5R)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]acetamido}-L-alanine |
| ChEMBL | CHEMBL23743 |
| DrugBank | |
| ZINC |
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| PDB chain | 7uh8 Chain D Residue 2006
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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