SEQ2FUN

BioLiP

PDB CCD ID: XI3
Number of entries in BioLiP: 2
Chemical formula: C27 H25 F N6 O S
InChI: InChI=1S/C27H25FN6OS/c1-17-4-6-21(12-23(17)28)34-15-22-25(32-34)30-16-31-26(22)33-9-2-3-20(14-33)27(35)29-13-18-5-7-24-19(11-18)8-10-36-24/h4-8,10-12,15-16,20H,2-3,9,13-14H2,1H3,(H,29,35)/t20-/m0/s1
InChIKey: LQSRIPAMJVTBAV-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCCC(C4)C(=O)NCc5ccc6c(c5)ccs6
CACTVS 3.385Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)n2
OpenEye OEToolkits 2.0.7Cc1ccc(cc1F)n2cc3c(n2)ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6c(c5)ccs6
ACDLabs 12.01Cc1ccc(cc1F)n1cc2c(n1)ncnc2N1CCCC(C1)C(=O)NCc1cc2ccsc2cc1
CACTVS 3.385Cc1ccc(cc1F)n2cc3c(ncnc3N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)n2
Name:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[(2P)-2-(3-fluoro-4-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine-3-carboxamide
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).