Structure of PDB 6r4b Chain A Binding Site BS03 |
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| Ligand ID | JSN |
| InChI | InChI=1S/C14H15F2N3O2/c1-7-11(13(20)19(2)3)12(18-14(21)17-7)9-5-4-8(15)6-10(9)16/h4-6,11-12H,1-3H3,(H,18,21)/t11-,12-/m1/s1 |
| InChIKey | MEHFDOJZBVYYGY-VXGBXAGGSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC1=NC(=O)N[C@@H](C1C(=O)N(C)C)c2ccc(cc2F)F | | OpenEye OEToolkits 2.0.7 | CC1=NC(=O)NC(C1C(=O)N(C)C)c2ccc(cc2F)F | | CACTVS 3.385 | CN(C)C(=O)[C@H]1[C@H](NC(=O)N=C1C)c2ccc(F)cc2F | | CACTVS 3.385 | CN(C)C(=O)[CH]1[CH](NC(=O)N=C1C)c2ccc(F)cc2F |
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| Formula | C14 H15 F2 N3 O2 |
| Name | (6~{S})-6-[2,4-bis(fluoranyl)phenyl]-~{N},~{N},4-trimethyl-2-oxidanylidene-5,6-dihydro-1~{H}-pyrimidine-5-carboxamide |
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| DrugBank | |
| ZINC |
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| PDB chain | 6r4b Chain A Residue 508
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