Structure of PDB 5ey3 Chain B Binding Site BS01 |
| >5ey3 Chain B (length=440) Species: 99287 (Salmonella enterica subsp. enterica serovar Typhimurium str. LT2)
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MFLAQEIIRKKRDGHALSDEEIRFFINGIRDNTISEGQIAALAMTIFFHD
MTMPERVSLTMAMRDSGTVLDWKSLNLNGPIVDKHSTGGVGDVTSLMLGP
MVAACGGYVPMISGRGLGHTGGTLDKLEAIPGFDIFPDDNRFREIIQDVG
VAIIGQTSSLAPADKRFYATRDITATVDSIPLITGSILAKKLAEGLDALV
MDVKVGSGAFMPTYELSEALAEAIVGVANGAGVRTTALLTDMNQVLASSA
GNAVEVREAVQFLTGEYRNPRLFDVTMALCVEMLISGQLAKDDAEARAKL
QAVLDNGKAAEVFGRMVAAQKGPSDFVENYDKYLPTAMLSKAVYADTEGF
ISAMDTRALGMAVVSMGGGRRQASDTIDYSVGFTDMARLGDSIDGQRPLA
VIHAKDEASWQEAAKAVKAAIILDDKAPASTPSVYRRITE |
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| Ligand ID | CTN |
| InChI | InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1 |
| InChIKey | UHDGCWIWMRVCDJ-XVFCMESISA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | NC1=NC(=O)N(C=C1)[CH]2O[CH](CO)[CH](O)[CH]2O | | OpenEye OEToolkits 1.5.0 | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | | CACTVS 3.341 | NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O | | ACDLabs 10.04 | O=C1N=C(N)C=CN1C2OC(C(O)C2O)CO | | OpenEye OEToolkits 1.5.0 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O |
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| Formula | C9 H13 N3 O5 |
| Name | 4-AMINO-1-BETA-D-RIBOFURANOSYL-2(1H)-PYRIMIDINONE;
CYTIDINE |
| ChEMBL | CHEMBL95606 |
| DrugBank | DB02097 |
| ZINC | ZINC000002583632
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| PDB chain | 5ey3 Chain B Residue 506
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