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BioLiP

PDB CCD ID: CKJ
Number of entries in BioLiP: 2
Chemical formula: C22 H29 F N6
InChI: InChI=1S/C22H29FN6/c1-2-3-12-25-22-26-13-19-20(16-6-8-17(23)9-7-16)28-29(21(19)27-22)14-15-4-10-18(24)11-5-15/h6-9,13,15,18H,2-5,10-12,14,24H2,1H3,(H,25,26,27)/t15-,18-
InChIKey: OGEBRHQLRGFBNV-RZDIXWSQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370CCCCNc1ncc2c(n1)n(C[C@@H]3CC[C@@H](N)CC3)nc2c4ccc(F)cc4
ACDLabs 12.01Fc4ccc(c2nn(c1nc(ncc12)NCCCC)CC3CCC(N)CC3)cc4
OpenEye OEToolkits 1.7.2CCCCNc1ncc2c(nn(c2n1)CC3CCC(CC3)N)c4ccc(cc4)F
CACTVS 3.370CCCCNc1ncc2c(n1)n(C[CH]3CC[CH](N)CC3)nc2c4ccc(F)cc4
Name:1-[(trans-4-aminocyclohexyl)methyl]-N-butyl-3-(4-fluorophenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
ChEMBL: CHEMBL2036808
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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