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BioLiP

PDB CCD ID: CZY
Number of entries in BioLiP: 2
Chemical formula: C15 H13 Cl F3 N5
InChI: InChI=1S/C15H13ClF3N5/c1-8(9-3-5-10(6-4-9)15(17,18)19)21-12-11-7-20-24(2)13(11)23-14(16)22-12/h3-8H,1-2H3,(H,21,22,23)/t8-/m1/s1
InChIKey: ZYAUUUUKFRDVKN-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C
CACTVS 3.385C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
ACDLabs 12.01c21cnn(c1nc(Cl)nc2NC(c3ccc(cc3)C(F)(F)F)C)C
OpenEye OEToolkits 2.0.6C[C@H](c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)Cl)C
CACTVS 3.385C[CH](Nc1nc(Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F
Name:6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBL: CHEMBL4212115
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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