| PDB CCD ID: | 4I4 |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C20 H27 N6 O3 |
| InChI: | InChI=1S/C20H26N6O3/c21-19(28)16-9-5-11-25(16)20(29)17-12-15(23-24-22)13-26(17)18(27)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15-17,22H,4-5,8-13H2,(H-,21,28)/p+1/t15-,16-,17-/m0/s1 |
| InChIKey: | MSQNNNMEZVPGEM-ULQDDVLXSA-O |
| SMILES: | | Software | SMILES |
|---|
| ACDLabs 12.01 | O=C(N1C(C(O)=[N@H])CCC1)C3N(C(=O)CCCc2ccccc2)CC(/N=[N+]=[N@H])C3 | | OpenEye OEToolkits 1.9.2 | [H]/N=C(/[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N)\O | | OpenEye OEToolkits 1.9.2 | c1ccc(cc1)CCCC(=O)N2CC(CC2C(=O)N3CCCC3C(=N)O)N=[N+]=N | | CACTVS 3.385 | OC(=N)[CH]1CCCN1C(=O)[CH]2C[CH](CN2C(=O)CCCc3ccccc3)N=[N+]=N | | CACTVS 3.385 | OC(=N)[C@@H]1CCCN1C(=O)[C@@H]2C[C@@H](CN2C(=O)CCCc3ccccc3)N=[N+]=N |
|
| Name: | (5R,6R,8S)-8-(3-{[AMINO(IMINO)METHYL]AMINO}PHENYL)-5-CYCLOHEXYL-6-HYDROXY-3-OXO-1-PHENYL-2,7-DIOXA-4-AZA-6-PHOSPHANONAN-9-OIC ACID 6-OXIDE |
| ZINC: | ZINC000098208489 |
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