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BioLiP

PDB CCD ID: U6C
Number of entries in BioLiP: 4
Chemical formula: C25 H28 N6 O
InChI: InChI=1S/C25H28N6O/c1-2-4-19(5-3-1)16-28-22-14-21(17-26-18-22)20-6-7-24-23(15-20)25(30-29-24)27-8-9-31-10-12-32-13-11-31/h1-7,14-15,17-18,28H,8-13,16H2,(H2,27,29,30)
InChIKey: APHWGSVGTCKPNA-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)CNc2cc(cnc2)c3ccc4c(c3)c(n[nH]4)NCCN5CCOCC5
CACTVS 3.385C(CN1CCOCC1)Nc2n[nH]c3ccc(cc23)c4cncc(NCc5ccccc5)c4
ACDLabs 12.01N(CCN1CCOCC1)c1n[NH]c2ccc(cc21)c1cc(NCc2ccccc2)cnc1
Name:(5P)-5-[5-(benzylamino)pyridin-3-yl]-N-[2-(morpholin-4-yl)ethyl]-1H-indazol-3-amine
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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