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BioLiP

PDB CCD ID: TK0
Number of entries in BioLiP: 7
Chemical formula: C37 H34 N6 O2 S2
InChI: InChI=1S/C37H34N6O2S2/c44-34(12-8-26-3-1-15-38-21-26)39-16-13-25-5-9-28(10-6-25)33-20-31-35(41-24-42-37(31)47-33)43-17-2-4-30(23-43)36(45)40-22-27-7-11-32-29(19-27)14-18-46-32/h1,3,5-12,14-15,18-21,24,30H,2,4,13,16-17,22-23H2,(H,39,44)(H,40,45)/b12-8+/t30-/m0/s1
InChIKey: XNJMWNJMIWAGCW-CRZWDPOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cnc1)/C=C/C(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCC[C@@H](C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[C@@H](C4)C(=O)NCc5ccc6sccc6c5)c3c2)\C=C\c7cccnc7
ACDLabs 12.01O=C(NCc1ccc2sccc2c1)C1CCCN(C1)c1ncnc2sc(cc12)c1ccc(CCNC(=O)/C=C/c2cccnc2)cc1
OpenEye OEToolkits 2.0.7c1cc(cnc1)C=CC(=O)NCCc2ccc(cc2)c3cc4c(ncnc4s3)N5CCCC(C5)C(=O)NCc6ccc7c(c6)ccs7
CACTVS 3.385O=C(NCCc1ccc(cc1)c2sc3ncnc(N4CCC[CH](C4)C(=O)NCc5ccc6sccc6c5)c3c2)C=Cc7cccnc7
Name:(3S)-N-[(1-benzothiophen-5-yl)methyl]-1-[6-(4-{2-[(2E)-3-(pyridin-3-yl)prop-2-enamido]ethyl}phenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-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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