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BioLiP

PDB CCD ID: 6PM
Number of entries in BioLiP: 2
Chemical formula: C17 H20 N4 O
InChI: InChI=1S/C17H20N4O/c1-11(13-5-7-14(22-4)8-6-13)16-9-17(19-18-16)15-10-21(3)20-12(15)2/h5-11H,1-4H3,(H,18,19)/t11-/m0/s1
InChIKey: MWUFWVBVAVNBCP-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.4Cc1c(cn(n1)C)c2cc(n[nH]2)C(C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[CH](C)c2cc([nH]n2)c3cn(C)nc3C
OpenEye OEToolkits 2.0.4Cc1c(cn(n1)C)c2cc(n[nH]2)[C@@H](C)c3ccc(cc3)OC
CACTVS 3.385COc1ccc(cc1)[C@H](C)c2cc([nH]n2)c3cn(C)nc3C
ACDLabs 12.01c1c(c(C)nn1C)c3nnc(C(c2ccc(OC)cc2)C)c3
Name:5-[(1S)-1-(4-methoxyphenyl)ethyl]-1',3'-dimethyl-1'H,2H-3,4'-bipyrazole
ZINC: ZINC000584904747
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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