Structure of PDB 8cta Chain E Binding Site BS02 |
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Ligand ID | L3D |
InChI | InChI=1S/C27H26N2O4/c1-15-21(25(26(30)31)33-27(2,3)4)23(17-7-5-6-8-19(17)29-15)18-9-10-20-22-16(12-14-32-20)11-13-28-24(18)22/h5-11,13,25H,12,14H2,1-4H3,(H,30,31)/t25-/m0/s1 |
InChIKey | MIXIIJCBELCMCZ-VWLOTQADSA-N |
SMILES | Software | SMILES |
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CACTVS 3.385 | Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[CH](OC(C)(C)C)C(O)=O | OpenEye OEToolkits 2.0.7 | Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)C(C(=O)O)OC(C)(C)C | OpenEye OEToolkits 2.0.7 | Cc1c(c(c2ccccc2n1)c3ccc4c5c3nccc5CCO4)[C@@H](C(=O)O)OC(C)(C)C | CACTVS 3.385 | Cc1nc2ccccc2c(c3ccc4OCCc5ccnc3c45)c1[C@H](OC(C)(C)C)C(O)=O | ACDLabs 12.01 | Cc4c(C(C(=O)O)OC(C)(C)C)c(c1c3c2c(cc1)OCCc2ccn3)c5c(n4)cccc5 |
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Formula | C27 H26 N2 O4 |
Name | (2S)-tert-butoxy[4-(2,3-dihydropyrano[4,3,2-de]quinolin-7-yl)-2-methylquinolin-3-yl]acetic acid |
ChEMBL | CHEMBL3259907 |
DrugBank | |
ZINC | ZINC000169335815
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PDB chain | 8cta Chain F Residue 502
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