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BioLiP

PDB CCD ID: H09
Number of entries in BioLiP: 2
Chemical formula: C27 H33 F4 N3 O2
InChI: InChI=1S/C27H33F4N3O2/c1-17-14-20-19-6-3-4-7-22(19)33-25(20)26(34(17)15-27(30,31)16-35)24-18(2)23(9-8-21(24)29)36-13-12-32-11-5-10-28/h3-4,6-9,17,26,32-33,35H,5,10-16H2,1-2H3/t17-,26-/m1/s1
InChIKey: AJSOGGXGYQZCBL-WGDIFIGCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH]1Cc2c([nH]c3ccccc23)[CH](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1C2c3c(c4ccccc4[nH]3)CC(N2CC(CO)(F)F)C)F)OCCNCCCF
CACTVS 3.385C[C@@H]1Cc2c([nH]c3ccccc23)[C@H](N1CC(F)(F)CO)c4c(C)c(OCCNCCCF)ccc4F
OpenEye OEToolkits 2.0.7Cc1c(ccc(c1[C@@H]2c3c(c4ccccc4[nH]3)C[C@H](N2CC(CO)(F)F)C)F)OCCNCCCF
Name:2,2-bis(fluoranyl)-3-[(1~{R},3~{R})-1-[6-fluoranyl-3-[2-(3-fluoranylpropylamino)ethoxy]-2-methyl-phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-ol
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)(download the PDF file).
  • 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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