Structure of PDB 4pp0 Chain B Binding Site BS01 |
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| Ligand ID | OP1 |
| InChI | InChI=1S/C11H18N4O5/c12-11(13)14-5-1-2-6(9(17)18)15-7(10(19)20)3-4-8(15)16/h6-7H,1-5H2,(H,17,18)(H,19,20)(H4,12,13,14)/t6-,7+/m0/s1 |
| InChIKey | GTRMYGUJZGMZEF-NKWVEPMBSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | NC(=N)NCCC[CH](N1[CH](CCC1=O)C(O)=O)C(O)=O | | OpenEye OEToolkits 1.7.6 | C1CC(=O)N(C1C(=O)O)C(CCCNC(=N)N)C(=O)O | | OpenEye OEToolkits 1.7.6 | [H]/N=C(\N)/NCCC[C@@H](C(=O)O)N1[C@H](CCC1=O)C(=O)O | | ACDLabs 12.01 | O=C(O)C(N1C(=O)CCC1C(=O)O)CCCNC(=[N@H])N | | CACTVS 3.385 | NC(=N)NCCC[C@H](N1[C@H](CCC1=O)C(O)=O)C(O)=O |
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| Formula | C11 H18 N4 O5 |
| Name | 1-[(1S)-4-carbamimidamido-1-carboxybutyl]-5-oxo-D-proline;
Pyronopaline |
| ChEMBL | |
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| PDB chain | 4pp0 Chain B Residue 301
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