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BioLiP

PDB CCD ID: VSY
Number of entries in BioLiP: 2
Chemical formula: C16 H16 N6 O
InChI: InChI=1S/C16H16N6O/c1-3-16(2,23)6-4-12-8-13-11(9-19-12)10-20-22(13)14-5-7-18-15(17)21-14/h5,7-10,23H,3H2,1-2H3,(H2,17,18,21)/t16-/m0/s1
InChIKey: WZLQQYUWMGFXDE-INIZCTEOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC[C@@](C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
OpenEye OEToolkits 2.0.7CCC(C)(C#Cc1cc2c(cn1)cnn2c3ccnc(n3)N)O
CACTVS 3.385CC[C](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
ACDLabs 12.01Nc3nccc(n2c1cc(C#CC(C)(O)CC)ncc1cn2)n3
CACTVS 3.385CC[C@](C)(O)C#Cc1cc2n(ncc2cn1)c3ccnc(N)n3
Name:(3S)-1-[1-(2-aminopyrimidin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-methylpent-1-yn-3-ol
ChEMBL: CHEMBL5273263
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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