Structure of PDB 2x1l Chain C Binding Site BS02 |
| >2x1l Chain C (length=476) Species: 246196 (Mycolicibacterium smegmatis MC2 155)
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SEPFYITTAIAYPNGVPHIGHAYEYIATDAIARFKRLDGYDVRYLTGTDV
HGQKMAETAAKEGIPAAELARRNSDVFQRLQEKLNISFDRFIRTSDADHY
EASKAIWKRMADAGDIYLDAYTEEQTYFFRLSAYTDRLLALYEEHPEFIG
PDARRNEIVSFVSGGLKDLSISRTTFDWGVPVPDHPDHVMYVWVDALTNY
LTGVGFPDTESESFRRYWPADLHMIGKDIIRFHTVYWPAFLMSAGLPLPK
RIFAHGWLLNRGEKMSKSIGNVVDPVNLVDTFGLDQVRYFLLREVPFGQD
GSYNEDAIIGRVNADLANELGNLAQRSLSMVAKNLGAAVPDPGEFTDEDT
ALLAAADALLERVREHFDVPAMHLALEAIWSVLGAANRYFSAQEPWVLRK
SDAAEDQQRFRTVLYTTLEVVRIASLLLQPVMPESTAKLLDLLGQPTDER
DFSAIANRIKPGTSLPAPSGIFPRYQ |
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| Ligand ID | ADN |
| InChI | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 |
| InChIKey | OIRDTQYFTABQOQ-KQYNXXCUSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO)[CH](O)[CH]3O | | ACDLabs 10.04 | n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)N | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N | | CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O | | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)O)O)N |
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| Formula | C10 H13 N5 O4 |
| Name | ADENOSINE |
| ChEMBL | CHEMBL477 |
| DrugBank | DB00640 |
| ZINC | ZINC000002169830
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| PDB chain | 2x1l Chain C Residue 601
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