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| Ligand ID | C3K |
| InChI | InChI=1S/C25H35N5O4/c1-4-21(31)27-15-18-10-11-19-12-13-20(24(33)28-14-17-8-6-5-7-9-17)30(19)25(34)22(18)29-23(32)16(2)26-3/h5-9,12-13,16,18-20,22,26H,4,10-11,14-15H2,1-3H3,(H,27,31)(H,28,33)(H,29,32)/t16-,18+,19-,20-,22-/m0/s1 |
| InChIKey | JUEBKGOOCOQQTH-ZFVOUSBOSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CCC(=O)NC[CH]1CC[CH]2C=C[CH](N2C(=O)[CH]1NC(=O)[CH](C)NC)C(=O)NCc3ccccc3 | CACTVS 3.385
OpenEye OEToolkits 2.0.6 | CCC(=O)NC[C@H]1CC[C@H]2C=C[C@H](N2C(=O)[C@H]1NC(=O)[C@H](C)NC)C(=O)NCc3ccccc3 | | OpenEye OEToolkits 2.0.6 | CCC(=O)NCC1CCC2C=CC(N2C(=O)C1NC(=O)C(C)NC)C(=O)NCc3ccccc3 |
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| Formula | C25 H35 N5 O4 |
| Name | (3~{S},6~{S},7~{R},9~{a}~{S})-6-[[(2~{S})-2-(methylamino)propanoyl]amino]-5-oxidanylidene-~{N}-(phenylmethyl)-7-[(propanoylamino)methyl]-3,6,7,8,9,9~{a}-hexahydropyrrolo[1,2-a]azepine-3-carboxamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6exw Chain A Residue 602
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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