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BioLiP

PDB CCD ID: MKK
Number of entries in BioLiP: 2
Chemical formula: C27 H33 F N4 O2
InChI: InChI=1S/C27H33FN4O2/c1-20-10-11-24(28)25(18-20)32-19-27(26(29-32)21(2)33,23-8-5-4-6-9-23)12-7-13-30-14-16-31(17-15-30)22(3)34/h4-6,8-11,18H,7,12-17,19H2,1-3H3/t27-/m0/s1
InChIKey: RYUBEOMELHCHMO-MHZLTWQESA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N2CC(C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F
CACTVS 3.341CC(=O)N1CCN(CCC[C]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)N2C[C@@](C(=N2)C(=O)C)(CCCN3CCN(CC3)C(=O)C)c4ccccc4)F
CACTVS 3.341CC(=O)N1CCN(CCC[C@]2(CN(N=C2C(C)=O)c3cc(C)ccc3F)c4ccccc4)CC1
ACDLabs 10.04Fc1ccc(cc1N4N=C(C(=O)C)C(c2ccccc2)(CCCN3CCN(C(=O)C)CC3)C4)C
Name:1-[(4R)-4-[3-(4-ACETYLPIPERAZIN-1-YL)PROPYL]-1-(2-FLUORO-5-METHYLPHENYL)-4-PHENYL-4,5-DIHYDRO-1H-PYRAZOL-3-YL]ETHANONE
ZINC: ZINC000028953522
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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