Structure of PDB 7b67 Chain B Binding Site BS01 |
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| Ligand ID | SYW |
| InChI | InChI=1S/C22H22N4O5S/c1-14-13-25(21(27)16-3-6-19-15(11-16)7-8-24(19)2)9-10-26(14)32(29,30)17-4-5-18-20(12-17)31-22(28)23-18/h3-8,11-12,14H,9-10,13H2,1-2H3,(H,23,28)/t14-/m1/s1 |
| InChIKey | RNXDBFXSUVUJIV-CQSZACIVSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C | | OpenEye OEToolkits 2.0.7 | C[C@@H]1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c4)ccn5C | | CACTVS 3.385 | C[CH]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4 | | CACTVS 3.385 | C[C@@H]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4 |
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| Formula | C22 H22 N4 O5 S |
| Name | (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one;
6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one;
TH7755 |
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| PDB chain | 7b67 Chain B Residue 201
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| Enzyme Commision number |
3.6.1.9: nucleotide diphosphatase. |
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