| PDB CCD ID: | B94 |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C26 H30 Cl N5 O9 |
| InChI: | InChI=1S/C26H30ClN5O9/c1-15(33)19(14-23(37)38)29-24(39)20-9-8-18(10-11-28-21(34)13-16-4-6-17(27)7-5-16)31-25(40)30(26(41)32(20)31)12-2-3-22(35)36/h4-9,18-20H,2-3,10-14H2,1H3,(H,28,34)(H,29,39)(H,35,36)(H,37,38)/t18-,19-,20-/m0/s1 |
| InChIKey: | FCUBCMCZKNHBIS-UFYCRDLUSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 1.7.0 | CC(=O)C(CC(=O)O)NC(=O)C1C=CC(N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl | | OpenEye OEToolkits 1.7.0 | CC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1C=C[C@H](N2N1C(=O)N(C2=O)CCCC(=O)O)CCNC(=O)Cc3ccc(cc3)Cl | | CACTVS 3.352 | CC(=O)[C@H](CC(O)=O)NC(=O)[C@@H]1C=C[C@@H](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O | | CACTVS 3.352 | CC(=O)[CH](CC(O)=O)NC(=O)[CH]1C=C[CH](CCNC(=O)Cc2ccc(Cl)cc2)N3N1C(=O)N(CCCC(O)=O)C3=O |
|
| Name: | (3S)-3-({[(5S,8R)-2-(3-carboxypropyl)-8-(2-{[(4-chlorophenyl)acetyl]amino}ethyl)-1,3-dioxo-2,3,5,8-tetrahydro-1H-[1,2,4]triazolo[1,2-a]pyridazin-5-yl]carbonyl}amino)-4-oxopentanoic acid |
| ZINC: | ZINC000058661103 |
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