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BioLiP

PDB CCD ID: JD8
Number of entries in BioLiP: 2
Chemical formula: C19 H22 N6
InChI: InChI=1S/C19H22N6/c1-24-8-3-2-4-15(24)12-25-9-7-13-5-6-14(10-17(13)25)18-16(11-20)19(21)23-22-18/h5-7,9-10,15H,2-4,8,12H2,1H3,(H3,21,22,23)/t15-/m1/s1
InChIKey: SXMWJVDDIHQQEA-OAHLLOKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
CACTVS 3.385CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
CACTVS 3.385CN1CCCC[C@@H]1Cn2ccc3ccc(cc23)c4n[nH]c(N)c4C#N
OpenEye OEToolkits 2.0.7CN1CCCC[C@@H]1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N
Name:5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
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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