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BioLiP

PDB CCD ID: 4HK
Number of entries in BioLiP: 1
Chemical formula: C22 H20 N4 O2
InChI: InChI=1S/C22H20N4O2/c1-2-13-7-18-15(9-20(13)28-17-5-6-27-12-17)8-19-21(25-26-22(18)19)14-3-4-16(10-23)24-11-14/h3-4,7,9,11,17H,2,5-6,8,12H2,1H3,(H,25,26)/t17-/m0/s1
InChIKey: OAWMFMUHXBYJGX-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01N#Cc1ncc(cc1)c2c5c(nn2)c4cc(c(OC3CCOC3)cc4C5)CC
CACTVS 3.370CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[C@H]5CCOC5
OpenEye OEToolkits 1.7.6CCc1cc-2c(cc1OC3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N
OpenEye OEToolkits 1.7.6CCc1cc-2c(cc1O[C@H]3CCOC3)Cc4c2n[nH]c4c5ccc(nc5)C#N
CACTVS 3.370CCc1cc2c(Cc3c([nH]nc23)c4ccc(nc4)C#N)cc1O[CH]5CCOC5
Name:5-{7-ethyl-6-[(3S)-tetrahydrofuran-3-yloxy]-2,4-dihydroindeno[1,2-c]pyrazol-3-yl}pyridine-2-carbonitrile
ZINC: ZINC000095921202
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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