Structure of PDB 4rwm Chain A Binding Site BS06 |
| >4rwm Chain A (length=497) Species: 174633 (Candidatus Kuenenia stuttgartiensis)
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GPTFQDVASQVFGQPVGPDNDGTLYIFGLTAKYTEPEYVDGRGPYKSFLK
MLPSIRWYDPEHYWTNGSQTEGVFKNEECVLCHTVQTPTIVNDWKQSSHG
SKDIRRGIGIKKDGKPVEDLVGCADCHGNNHQKLEMPTYKLCNDCHPKET
AEHRAGGLGSHTHAYTVNVLEFSWHVGKPAEEVTGCAHCHAIAENRCSGC
HTRHKFDPAEARKPTACRVCHMGIDHDEWAMYNTSIHGALYEAESARMDW
GKKLKKGNYRVPTCAYCHMQNGDHNPQRFGTIYSDMGMFQVDRGAPKHKA
KRDSWIKLCQDCHSPRFAADKLKEMDAGVNLSFTKWREAAAVIVGCYLDG
VVDPMPEGSAPDWYGHYTFSLLPGGDPRFYATSNLERLGLEMICYLTGNV
YKAYAHMSMYNQTYGNGSAFEQDRKLVEIKTEAAKLRRFAAIEKKIGLEH
KSADFWKHGEYLDLLPGWKRKPGDVDVEWFKRTDIPHRANADAGVEI |
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| Ligand ID | HG1 |
| InChI | InChI=1S/C18H35NO7/c20-10-9-19(11-14(22)17(25)18(26)15(23)12-21)16(24)8-4-7-13-5-2-1-3-6-13/h13-15,17-18,20-23,25-26H,1-12H2/t14-,15+,17+,18+/m0/s1 |
| InChIKey | XAMJEPWYNXYYBT-BURFUSLBSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | C1CCC(CC1)CCCC(=O)N(CCO)C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O | | CACTVS 3.370 | OCCN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCC1CCCCC1 | | ACDLabs 12.01 | O=C(N(CC(O)C(O)C(O)C(O)CO)CCO)CCCC1CCCCC1 | | OpenEye OEToolkits 1.7.6 | C1CCC(CC1)CCCC(=O)N(CCO)CC(C(C(C(CO)O)O)O)O | | CACTVS 3.370 | OCCN(C[CH](O)[CH](O)[CH](O)[CH](O)CO)C(=O)CCCC1CCCCC1 |
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| Formula | C18 H35 N O7 |
| Name | 1-[(4-cyclohexylbutanoyl)(2-hydroxyethyl)amino]-1-deoxy-D-glucitol;
C-HEGA-10 |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000098208992
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| PDB chain | 4rwm Chain A Residue 609
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