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| Ligand ID | 3LC |
| InChI | InChI=1S/C26H32N10O13S3/c1-5-13(15(11-37)29-21(40)19(16-12-50-23(27)30-16)33-49-26(2,3)22(41)42)31-24(43)34-52(47,48)36-25(44)35(7-6-8-51(4,45)46)20(32-36)14-9-17(38)18(39)10-28-14/h5,10-13,15,39H,1,6-9H2,2-4H3,(H2,27,30)(H,29,40)(H,41,42)(H2,31,34,43)/b33-19-/t13-,15+/m0/s1 |
| InChIKey | AHKKXUZADGDRIH-JNUWSLPISA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CC(C)(O\N=C(/C(=O)N[C@H](C=O)[C@@H](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O | | ACDLabs 12.01 | O=S(=O)(C)CCCN2C(=O)N(N=C2C1=NC=C(O)C(=O)C1)S(=O)(=O)NC(=O)NC(\C=C)C(C=O)NC(=O)C(=N\OC(C(=O)O)(C)C)/c3nc(sc3)N | | OpenEye OEToolkits 1.9.2 | CC(C)(C(=O)O)O/N=C(/c1csc(n1)N)\C(=O)N[C@H](C=O)[C@H](C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C | | CACTVS 3.385 | CC(C)(ON=C(C(=O)N[CH](C=O)[CH](NC(=O)N[S](=O)(=O)N1N=C(N(CCC[S](C)(=O)=O)C1=O)C2=NC=C(O)C(=O)C2)C=C)c3csc(N)n3)C(O)=O | | OpenEye OEToolkits 1.9.2 | CC(C)(C(=O)O)ON=C(c1csc(n1)N)C(=O)NC(C=O)C(C=C)NC(=O)NS(=O)(=O)N2C(=O)N(C(=N2)C3=NC=C(C(=O)C3)O)CCCS(=O)(=O)C |
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| Formula | C26 H32 N10 O13 S3 |
| Name | (3S,4S,7Z)-7-(2-amino-1,3-thiazol-4-yl)-3-ethenyl-4-formyl-1-[({3-(5-hydroxy-4-oxo-3,4-dihydropyridin-2-yl)-4-[3-(methylsulfonyl)propyl]-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl}sulfonyl)amino]-10,10-dimethyl-1,6-dioxo-9-oxa-2,5,8-triazaundec-7-en-11-oic acid |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000263620234
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| PDB chain | 4wek Chain A Residue 901
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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