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BioLiP

PDB CCD ID: 34U
Number of entries in BioLiP: 2
Chemical formula: C24 H27 N5 O2
InChI: InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3
InChIKey: DEEOXSOLTLIWMG-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O(C)CCOc1cc2ncn(c2cc1)c4nc3c(cccc3cc4)N5CCC(N)CC5
CACTVS 3.385COCCOc1ccc2n(cnc2c1)c3ccc4cccc(N5CCC(N)CC5)c4n3
OpenEye OEToolkits 1.7.6COCCOc1ccc2c(c1)ncn2c3ccc4cccc(c4n3)N5CCC(CC5)N
Name:1-{2-[5-(2-methoxyethoxy)-1H-benzimidazol-1-yl]quinolin-8-yl}piperidin-4-amine
ChEMBL: CHEMBL4303508
ZINC: ZINC000006717217
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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