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BioLiP

PDB CCD ID: R50
Number of entries in BioLiP: 1
Chemical formula: C22 H25 N3 O
InChI: InChI=1S/C22H25N3O/c1-14(2)22(26)25-12-15(3)21-19(10-23-11-20(21)25)17-5-6-18-13-24(4)8-7-16(18)9-17/h5-6,9-12,14H,7-8,13H2,1-4H3
InChIKey: LCCGCNQOVLMABP-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01CC(C)C(=O)n1cc(C)c2c1cncc2c1ccc2CN(C)CCc2c1
CACTVS 3.385CC(C)C(=O)n1cc(C)c2c1cncc2c3ccc4CN(C)CCc4c3
OpenEye OEToolkits 2.0.7Cc1cn(c2c1c(cnc2)c3ccc4c(c3)CCN(C4)C)C(=O)C(C)C
Name: 2-methyl-1-[(4P)-3-methyl-4-(2-methyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-1H-pyrrolo[2,3-c]pyridin-1-yl]prop-2-en-1-one, bound form
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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