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BioLiP

PDB CCD ID: 35Z
Number of entries in BioLiP: 1
Chemical formula: C25 H25 N5 O3
InChI: InChI=1S/C25H25N5O3/c1-3-21(31)30-11-8-25(9-12-30)15-27-24(32)18-14-20(28-22(18)25)19-7-10-26-23(29-19)16-5-4-6-17(13-16)33-2/h3-7,10,13-14,28H,1,8-9,11-12,15H2,2H3,(H,27,32)
InChIKey: XYZWQPFTGADMOX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385COc1cccc(c1)c2nccc(n2)c3[nH]c4c(c3)C(=O)NCC45CCN(CC5)C(=O)C=C
OpenEye OEToolkits 2.0.7COc1cccc(c1)c2nccc(n2)c3cc4c([nH]3)C5(CCN(CC5)C(=O)C=C)CNC4=O
Name:2-[2-(3-methoxyphenyl)pyrimidin-4-yl]-1'-prop-2-enoyl-spiro[5,6-dihydro-1~{H}-pyrrolo[3,2-c]pyridine-7,4'-piperidine]-4-one
ChEMBL: CHEMBL5083976
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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