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BioLiP

PDB CCD ID: 6P0
Number of entries in BioLiP: 4
Chemical formula: C18 H20 N4 O
InChI: InChI=1S/C18H20N4O/c1-12-15(11-22(2)21-12)16-10-17(20-19-16)18(8-9-18)13-4-6-14(23-3)7-5-13/h4-7,10-11H,8-9H2,1-3H3,(H,19,20)
InChIKey: ZLBUFDZQBDNLRH-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(cn(n1)C)c2cc(n[nH]2)C3(CC3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)C2(CC2)c3cc([nH]n3)c4cn(C)nc4C
ACDLabs 12.01C1C(C1)(c3cc(c2cn(nc2C)C)nn3)c4ccc(cc4)OC
Name:5-[1-(4-methoxyphenyl)cyclopropyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
ZINC: ZINC000584904997
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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