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BioLiP

PDB CCD ID: TIE
Number of entries in BioLiP: 2
Chemical formula: C26 H28 N6 O S
InChI: InChI=1S/C26H28N6OS/c1-18-5-9-21(10-6-18)32-16-23-24(30-32)28-17-29-25(23)31-13-3-4-20(15-31)26(33)27-14-19-7-11-22(34-2)12-8-19/h5-12,16-17,20H,3-4,13-15H2,1-2H3,(H,27,33)/t20-/m1/s1
InChIKey: VWUOWUZLQDJSCV-HXUWFJFHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CSc1ccc(CNC(=O)[CH]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
CACTVS 3.385CSc1ccc(CNC(=O)[C@@H]2CCCN(C2)c3ncnc4nn(cc34)c5ccc(C)cc5)cc1
ACDLabs 12.01CSc1ccc(cc1)CNC(=O)C1CCCN(C1)c1ncnc2nn(cc12)c1ccc(C)cc1
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc(cc5)SC
OpenEye OEToolkits 2.0.7Cc1ccc(cc1)n2cc3c(n2)ncnc3N4CCC[C@H](C4)C(=O)NCc5ccc(cc5)SC
Name:(3R)-1-[2-(4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3-carboxamide
ZINC: ZINC000033273801
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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