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BioLiP

PDB CCD ID: 4JX
Number of entries in BioLiP: 2
Chemical formula: C19 H24 N4 O2
InChI: InChI=1S/C19H24N4O2/c1-10-3-11(2)23-17(21-10)15(9-20-23)18(24)22-16-13-4-12-5-14(16)8-19(25,6-12)7-13/h3,9,12-14,16,25H,4-8H2,1-2H3,(H,22,24)/t12-,13-,14+,16-,19-
InChIKey: XAKHQMQFIBQWBI-VTPCDMJMSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Cc5cc(C)n1c(c(cn1)C(NC2C4CC3CC(CC2C3)(C4)O)=O)n5
CACTVS 3.385Cc1cc(C)n2ncc(C(=O)NC3[CH]4CC5C[CH]3CC(O)(C5)C4)c2n1
CACTVS 3.385Cc1cc(C)n2ncc(C(=O)NC3[C@H]4CC5C[C@@H]3CC(O)(C5)C4)c2n1
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)c(cn2)C(=O)NC3C4CC5CC3CC(C5)(C4)O)C
OpenEye OEToolkits 1.9.2Cc1cc(n2c(n1)c(cn2)C(=O)NC3[C@@H]4CC5C[C@H]3CC(C4)(C5)O)C
Name:N-[(1R,2s,3S,5s,7s)-5-hydroxytricyclo[3.3.1.1~3,7~]dec-2-yl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
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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