Structure of PDB 6i6c Chain B Binding Site BS02 |
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| Ligand ID | H4H |
| InChI | InChI=1S/C15H15ClN2O3S/c16-14-7-12(4-3-11(14)8-17)22(20,21)18-15(19)13-6-9-1-2-10(13)5-9/h3-4,7,9-10,13H,1-2,5-6H2,(H,18,19)/t9-,10+,13-/m0/s1 |
| InChIKey | RHQQLCMXOXXSOP-CWSCBRNRSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.6 | c1cc(c(cc1S(=O)(=O)NC(=O)C2CC3CCC2C3)Cl)C#N | | OpenEye OEToolkits 2.0.6 | c1cc(c(cc1S(=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3)Cl)C#N | | CACTVS 3.385 | Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[CH]2C[CH]3CC[CH]2C3 | | CACTVS 3.385 | Clc1cc(ccc1C#N)[S](=O)(=O)NC(=O)[C@H]2C[C@H]3CC[C@@H]2C3 |
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| Formula | C15 H15 Cl N2 O3 S |
| Name | (1~{R},2~{S},4~{S})-~{N}-(3-chloranyl-4-cyano-phenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide |
| ChEMBL | |
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| PDB chain | 6i6c Chain B Residue 302
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| Enzyme Commision number |
1.1.1.153: sepiapterin reductase (L-erythro-7,8-dihydrobiopterin forming). |
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