Structure of PDB 4cdn Chain A Binding Site BS02 |
| >4cdn Chain A (length=463) Species: 192952 (Methanosarcina mazei Go1)
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LVPRGSHMNPKRIRALKSGKQGDGPVVYWMSRDQRAEDNWALLFSRAIAK
EANVPVVVVFCLTDEFLEAGIRQYEFMLKGLQELEVSLSRKKIPSFFLRG
DPGEKISRFVKDYNAGTLVTDFSPLRIKNQWIEKVISGISIPFFEVDAHN
VVPCWEASQKHEYAAHTFRPKLYALLPEFLEEFPELEPNSVTPELGMVET
LSDVLETGVKALLPERALLKNKDPLFEPWHFEPGEKAAKKVMESFIADRL
DSYGALRNDPTKNMLSNLSPYLHFGQISSQRVVLEVEKAESNPGSKKAFL
DEILIWKEISDNFCYYNPGYDGFESFPSWAKESLNAHRNDVRSHIYTLEE
FEAGKTHDPLWNASQMELLSTGKMHGYTRMYWAKKILEWSESPEKALEIA
ICLNDRYELDGRDPNGYAGIAWSIGGVHDRAWGEREVTGKIRYMSYEGCK
RKFDVKLYIEKYS |
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| Ligand ID | FO1 |
| InChI | InChI=1S/C16H17N3O7/c20-6-12(23)13(24)11(22)5-19-10-4-8(21)2-1-7(10)3-9-14(19)17-16(26)18-15(9)25/h1-4,11-13,20-24H,5-6H2,(H,18,25,26)/t11-,12+,13-/m0/s1 |
| InChIKey | AUEILLWDYUBWCM-XQQFMLRXSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)C[C@@H]([C@@H]([C@@H](CO)O)O)O | | ACDLabs 10.04 | O=C1C=3C(=NC(=O)N1)N(c2c(ccc(O)c2)C=3)CC(O)C(O)C(O)CO | | CACTVS 3.341 | OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 | | CACTVS 3.341 | OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13 | | OpenEye OEToolkits 1.5.0 | c1cc2c(cc1O)N(C3=NC(=O)NC(=O)C3=C2)CC(C(C(CO)O)O)O |
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| Formula | C16 H17 N3 O7 |
| Name | 1-deoxy-1-(8-hydroxy-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol;
7,8-didemethyl-8-hydroxy-5-deazariboflavin |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000100069844
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| PDB chain | 4cdn Chain A Residue 999
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