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BioLiP

PDB CCD ID: NL0
Number of entries in BioLiP: 1
Chemical formula: C23 H26 F3 N5
InChI: InChI=1S/C23H26F3N5/c1-14-18(5-4-6-21(14)23(24,25)26)15(2)28-22-20-13-17(31-11-9-27-10-12-31)7-8-19(20)16(3)29-30-22/h4-8,13,15,27H,9-12H2,1-3H3,(H,28,30)/t15-/m1/s1
InChIKey: MJSKXOIIHARCLW-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[C@@H](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F
OpenEye OEToolkits 2.0.7Cc1c(cccc1C(F)(F)F)C(C)Nc2c3cc(ccc3c(nn2)C)N4CCNCC4
OpenEye OEToolkits 2.0.7Cc1c(cccc1C(F)(F)F)[C@@H](C)Nc2c3cc(ccc3c(nn2)C)N4CCNCC4
ACDLabs 12.01FC(F)(F)c1cccc(c1C)C(C)Nc1nnc(C)c2ccc(cc12)N1CCNCC1
CACTVS 3.385C[CH](Nc1nnc(C)c2ccc(cc12)N3CCNCC3)c4cccc(c4C)C(F)(F)F
Name:4-methyl-N-{(1R)-1-[2-methyl-3-(trifluoromethyl)phenyl]ethyl}-7-(piperazin-1-yl)phthalazin-1-amine
ChEMBL: CHEMBL5208088
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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