A1BH6
(3S)-N,5-dimethyl-3-({4-[3-(morpholin-4-yl)phenyl]-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-1,3,5-triazin-2-yl}amino)hexanamide
| Created: | 2024-11-21 |
| Last modified: | 2025-02-26 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 85 |
| Chiral Atom Count | 1 |
| Bond Count | 89 |
| Aromatic Bond Count | 12 |
Chemical Component Summary | |
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| Name | (3S)-N,5-dimethyl-3-({4-[3-(morpholin-4-yl)phenyl]-6-(2-propanoyl-2,6-diazaspiro[3.4]octan-6-yl)-1,3,5-triazin-2-yl}amino)hexanamide |
| Systematic Name (OpenEye OEToolkits) | (3~{S})-~{N},5-dimethyl-3-[[4-(3-morpholin-4-ylphenyl)-6-(2-propanoyl-2,7-diazaspiro[3.4]octan-7-yl)-1,3,5-triazin-2-yl]amino]hexanamide |
| Formula | C30 H44 N8 O3 |
| Molecular Weight | 564.722 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | CNC(=O)CC(CC(C)C)Nc1nc(nc(n1)N1CCC2(CN(C2)C(=O)CC)C1)c1cc(ccc1)N1CCOCC1 |
| SMILES | CACTVS | 3.385 | CCC(=O)N1CC2(CCN(C2)c3nc(N[CH](CC(C)C)CC(=O)NC)nc(n3)c4cccc(c4)N5CCOCC5)C1 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)NC(CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5 |
| Canonical SMILES | CACTVS | 3.385 | CCC(=O)N1CC2(CCN(C2)c3nc(N[C@@H](CC(C)C)CC(=O)NC)nc(n3)c4cccc(c4)N5CCOCC5)C1 |
| Canonical SMILES | OpenEye OEToolkits | 3.1.0.0 | CCC(=O)N1CC2(C1)CCN(C2)c3nc(nc(n3)N[C@@H](CC(C)C)CC(=O)NC)c4cccc(c4)N5CCOCC5 |
| InChI | InChI | 1.06 | InChI=1S/C30H44N8O3/c1-5-26(40)38-19-30(20-38)9-10-37(18-30)29-34-27(22-7-6-8-24(16-22)36-11-13-41-14-12-36)33-28(35-29)32-23(15-21(2)3)17-25(39)31-4/h6-8,16,21,23H,5,9-15,17-20H2,1-4H3,(H,31,39)(H,32,33,34,35)/t23-/m0/s1 |
| InChIKey | InChI | 1.06 | DLRWVWTVIJRPNB-QHCPKHFHSA-N |
