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Ligand ID | NRJ |
InChI | InChI=1S/C28H28ClN5O5/c1-38-27(36)31-19-10-11-20-21(15-19)32-25(35)9-4-2-3-8-23(26-30-16-22(20)33-26)34-13-12-24(39-28(34)37)17-6-5-7-18(29)14-17/h2-3,5-7,10-11,14-16,23-24H,4,8-9,12-13H2,1H3,(H,30,33)(H,31,36)(H,32,35)/b3-2+/t23-,24+/m0/s1 |
InChIKey | ZRELHZVMHRERCT-KXHVVKIWSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CC/C=C/C[C@@H](c3[nH]cc2n3)N4CC[C@@H](OC4=O)c5cccc(c5)Cl | CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CC/C=C/C[C@H](N3CC[C@@H](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 | ACDLabs 12.01 | c3cc(cc4NC(CCC=CCC(N1C(OC(CC1)c2cccc(Cl)c2)=O)c5nc(c34)cn5)=O)NC(OC)=O | OpenEye OEToolkits 2.0.6 | COC(=O)Nc1ccc-2c(c1)NC(=O)CCC=CCC(c3[nH]cc2n3)N4CCC(OC4=O)c5cccc(c5)Cl | CACTVS 3.385 | COC(=O)Nc1ccc2c(NC(=O)CCC=CC[CH](N3CC[CH](OC3=O)c4cccc(Cl)c4)c5[nH]cc2n5)c1 |
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Formula | C28 H28 Cl N5 O5 |
Name | methyl [(5E,8S)-8-[(6R)-6-(3-chlorophenyl)-2-oxo-1,3-oxazinan-3-yl]-2-oxo-1,3,4,7,8,10-hexahydro-2H-12,9-(azeno)-1,10-benzodiazacyclotetradecin-15-yl]carbamate |
ChEMBL | CHEMBL4515523 |
DrugBank | |
ZINC |
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PDB chain | 5qqo Chain A Residue 301
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
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