Structure of PDB 4qh6 Chain A Binding Site BS01 |
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| Ligand ID | 33L |
| InChI | InChI=1S/C18H21N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,11-13,19H2,(H,20,23)(H,21,22)/t16-/m0/s1 |
| InChIKey | WNPRWIUDHVJPCD-INIZCTEOSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | c1ccc(cc1)CC(C(=O)NCCN)NC(=O)c2ccccc2 | | CACTVS 3.385 | NCCNC(=O)[CH](Cc1ccccc1)NC(=O)c2ccccc2 | | ACDLabs 12.01 | O=C(NCCN)C(NC(=O)c1ccccc1)Cc2ccccc2 | | CACTVS 3.385 | NCCNC(=O)[C@H](Cc1ccccc1)NC(=O)c2ccccc2 | | OpenEye OEToolkits 1.7.6 | c1ccc(cc1)C[C@@H](C(=O)NCCN)NC(=O)c2ccccc2 |
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| Formula | C18 H21 N3 O2 |
| Name | N-(2-aminoethyl)-Nalpha-benzoyl-L-phenylalaninamide;
Nalpha-benzoyl-N-[(2Z)-2-iminoethyl]-L-phenylalaninamide, bound form |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 4qh6 Chain A Residue 301
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