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BioLiP

PDB CCD ID: VOO
Number of entries in BioLiP: 2
Chemical formula: C26 H26 F N5 O2
InChI: InChI=1S/C26H26FN5O2/c1-28-22-15-21(27)13-19-14-23(30-24(19)22)26(34)32-10-6-17-4-5-18(12-20(17)16-32)25(33)29-7-11-31-8-2-3-9-31/h2-5,8-9,12-15,28,30H,6-7,10-11,16H2,1H3,(H,29,33)
InChIKey: TWEWJYKJVHDAKD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CNc1cc(cc2c1[nH]c(c2)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5)F
CACTVS 3.385CNc1cc(F)cc2cc([nH]c12)C(=O)N3CCc4ccc(cc4C3)C(=O)NCCn5cccc5
Name:2-[[5-fluoranyl-7-(methylamino)-1H-indol-2-yl]carbonyl]-N-(2-pyrrol-1-ylethyl)-3,4-dihydro-1H-isoquinoline-7-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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