Structure of PDB 7tia Chain A Binding Site BS01 |
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| Ligand ID | XTP |
| InChI | InChI=1S/C21H29N3O5/c25-12-17(11-16-8-9-22-19(16)26)23-20(27)18(10-14-6-7-14)24-21(28)29-13-15-4-2-1-3-5-15/h1-5,14,16-18,25H,6-13H2,(H,22,26)(H,23,27)(H,24,28)/t16-,17-,18-/m0/s1 |
| InChIKey | PJKBYKVMAKWNAK-BZSNNMDCSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)COC(=O)N[C@@H](CC2CC2)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO | | CACTVS 3.385 | OC[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2CC2)NC(=O)OCc3ccccc3 | | ACDLabs 12.01 | C3(=O)C(CC(CO)NC(C(CC1CC1)NC(=O)OCc2ccccc2)=O)CCN3 | | CACTVS 3.385 | OC[CH](C[CH]1CCNC1=O)NC(=O)[CH](CC2CC2)NC(=O)OCc3ccccc3 | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)COC(=O)NC(CC2CC2)C(=O)NC(CC3CCNC3=O)CO |
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| Formula | C21 H29 N3 O5 |
| Name | benzyl [(2S)-3-cyclopropyl-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-1-oxopropan-2-yl]carbamate |
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| PDB chain | 7tia Chain A Residue 401
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