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BioLiP

PDB CCD ID: EAZ
Number of entries in BioLiP: 3
Chemical formula: C19 H24 N4 O
InChI: InChI=1S/C19H24N4O/c1-12(2)6-16(20)11-24-17-7-15(9-21-10-17)14-4-5-19-18(8-14)13(3)22-23-19/h4-5,7-10,12,16H,6,11,20H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKey: CEDLXWRFEZCVEU-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OCC(CC(C)C)N
OpenEye OEToolkits 2.0.6Cc1c2cc(ccc2n[nH]1)c3cc(cnc3)OC[C@H](CC(C)C)N
CACTVS 3.385CC(C)C[C@H](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2
CACTVS 3.385CC(C)C[CH](N)COc1cncc(c1)c2ccc3n[nH]c(C)c3c2
Name:(2~{S})-4-methyl-1-[5-(3-methyl-2~{H}-indazol-5-yl)pyridin-3-yl]oxy-pentan-2-amine
ChEMBL: CHEMBL5287080
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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