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BioLiP

PDB CCD ID: S1Z
Number of entries in BioLiP: 1
Chemical formula: C17 H18 N6 O
InChI: InChI=1S/C17H18N6O/c1-2-13(10-24)20-16-5-6-17-18-9-15(23(17)22-16)11-3-4-14-12(7-11)8-19-21-14/h3-9,13,24H,2,10H2,1H3,(H,19,21)(H,20,22)/t13-/m1/s1
InChIKey: ZGMMFRHRGWCVND-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n4
OpenEye OEToolkits 2.0.7CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4c(c3)c[nH]n4
CACTVS 3.385CC[CH](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
CACTVS 3.385CC[C@H](CO)Nc1ccc2ncc(n2n1)c3ccc4n[nH]cc4c3
Name:(2~{R})-2-[[3-(2~{H}-indazol-5-yl)imidazo[1,2-b]pyridazin-6-yl]amino]butan-1-ol
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)(download the PDF file).
  • 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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