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BioLiP

PDB CCD ID: A1AV4
Number of entries in BioLiP: 1
Chemical formula: C19 H23 Cl N5 O
InChI: InChI=1S/C19H22ClN5O/c1-23-10-15(9-21-23)25-19-7-17(18(20)6-14(19)8-22-25)13-2-4-24(5-3-13)16-11-26-12-16/h6-10,13,16H,2-5,11-12H2,1H3/p+1
InChIKey: QNTMOHJVKJNXDF-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](CC4)C5COC5
ACDLabs 12.01Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)C1CC[NH+](CC1)C1COC1
CACTVS 3.385Cn1cc(cn1)n2ncc3cc(Cl)c(cc23)C4CC[NH+](CC4)C5COC5
Name:(1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
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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