Structure of PDB 1ylr Chain A Binding Site BS03 |
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| Ligand ID | FMN |
| InChI | InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1 |
| InChIKey | FVTCRASFADXXNN-SCRDCRAPSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)O)O)O)O | | OpenEye OEToolkits 1.7.6 | Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | | ACDLabs 12.01 | N=2C(=O)NC(=O)C3=Nc1cc(C)c(C)cc1N(C=23)CC(O)C(O)C(O)COP(=O)(O)O | | CACTVS 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO[P](O)(O)=O)c2cc1C | | CACTVS 3.385 | Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(O)=O)c2cc1C |
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| Formula | C17 H21 N4 O9 P |
| Name | FLAVIN MONONUCLEOTIDE;
RIBOFLAVIN MONOPHOSPHATE |
| ChEMBL | CHEMBL1201794 |
| DrugBank | DB03247 |
| ZINC | ZINC000003831425
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| PDB chain | 1ylr Chain B Residue 2218
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| Catalytic site (original residue number in PDB) |
K14 K74 E165 |
| Catalytic site (residue number reindexed from 1) |
K13 K73 E164 |
| Enzyme Commision number |
1.-.-.-
1.5.1.34: 6,7-dihydropteridine reductase. |
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