Structure of PDB 2oym Chain B Binding Site BS01 |
| >2oym Chain B (length=434) Species: 1831 (Rhodococcus sp. (in: high G+C Gram-positive bacteria))
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PSYLKDDDGRSLILRGFNTASSAKSAPDGMPQFTEADLAREYADMGTNFV
RFLISWRSVEPAPGVYDQQYLDRVEDRVGWYAERGYKVMLDMHQDVYSGA
ITPIGNGAPAWATYMDGLPVEPQPRWELYYIQPGVMRAFDNFWNTTGKHP
ELVEHYAKAWRAVADRFADNDAVVAYDLMNEPFGGSLQGPAFEAGPLAAM
YQRTTDAIRQVDQDTWVCVAPQAIGVNQGLPSGLTKIDDPRAGQQRIAYC
PHLYPLPLDHEGLARTLTDVTIDAWRANTAHTARVLGDVPIILGEFGLDT
TLPGARDYIERVYGTAREMGAGVSYWSSDPGPWGPYLPDGTQTLLVDTLN
KPYPRAVAGTPTEWSSTSDRLQLTIEPDAAITAPTEIYLPEAGFPGDVHV
EGADVVGWDRQSRLLTVRTPADSGNVTVTVTPAA |
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| Ligand ID | MNI |
| InChI | InChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/t11-,12-,13-,14-/m1/s1 |
| InChIKey | OULLPOCYJLHTGG-AAVRWANBSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=C(c1ccc(N(C)C)cc1)NCC2NC(CO)C(O)C2O | | OpenEye OEToolkits 1.5.0 | CN(C)c1ccc(cc1)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H](N2)CO)O)O | | CACTVS 3.341 | CN(C)c1ccc(cc1)C(=O)NC[CH]2N[CH](CO)[CH](O)[CH]2O | | CACTVS 3.341 | CN(C)c1ccc(cc1)C(=O)NC[C@H]2N[C@H](CO)[C@@H](O)[C@@H]2O | | OpenEye OEToolkits 1.5.0 | CN(C)c1ccc(cc1)C(=O)NCC2C(C(C(N2)CO)O)O |
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| Formula | C15 H23 N3 O4 |
| Name | N-{[(2R,3R,4R,5R)-3,4-DIHYDROXY-5-(HYDROXYMETHYL)PYRROLIDIN-2-YL]METHYL}-4-(DIMETHYLAMINO)BENZAMIDE;
1-(4-DIMETHYLAMINO)BENZOYLAMINO-1,2,5-TRIDEOXY-2,5-IMINO-D-MANNITOL |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000016052336
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| PDB chain | 2oym Chain B Residue 600
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| Enzyme Commision number |
3.2.1.123: endoglycosylceramidase. |
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