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BioLiP

PDB CCD ID: A1AG0
Number of entries in BioLiP: 18
Chemical formula: C22 H19 Cl N4 O2
InChI: InChI=1S/C22H19ClN4O2/c1-13(14-6-15(9-24-8-14)22-26-11-21(23)27-22)29-17-2-3-20-19(7-17)18-4-5-28-12-16(18)10-25-20/h2-3,6-11,13H,4-5,12H2,1H3,(H,26,27)/t13-/m1/s1
InChIKey: ZZTIEDAGFODKQY-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
CACTVS 3.385C[C@@H](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5
ACDLabs 12.01Clc1nc([NH]c1)c1cc(cnc1)C(C)Oc1cc2c3CCOCc3cnc2cc1
OpenEye OEToolkits 2.0.7C[C@H](c1cc(cnc1)c2[nH]cc(n2)Cl)Oc3ccc4c(c3)c5c(cn4)COCC5
CACTVS 3.385C[CH](Oc1ccc2ncc3COCCc3c2c1)c4cncc(c4)c5[nH]cc(Cl)n5
Name:9-{(1R)-1-[(5P)-5-(4-chloro-1H-imidazol-2-yl)pyridin-3-yl]ethoxy}-1,4-dihydro-2H-pyrano[3,4-c]quinoline
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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