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BioLiP

PDB CCD ID: 306
Number of entries in BioLiP: 1
Chemical formula: C26 H25 N5 O
InChI: InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
InChIKey: JRWKQEATLFJZFB-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341O=C1Nc2ccc(cc2C=C1c3[nH]c4ccc(CN5CCCCC5)cc4c3)c6c[nH]nc6
ACDLabs 10.04O=C2Nc6ccc(c1cnnc1)cc6C=C2c4cc3cc(ccc3n4)CN5CCCCC5
OpenEye OEToolkits 1.5.0c1cc2c(cc1CN3CCCCC3)cc([nH]2)C4=Cc5cc(ccc5NC4=O)c6c[nH]nc6
Name:3-[5-(PIPERIDIN-1-YLMETHYL)-1H-INDOL-2-YL]-6-(1H-PYRAZOL-4-YL)QUINOLIN-2(1H)-ONE
ChEMBL: CHEMBL374662
ZINC: ZINC000016052153
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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