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BioLiP

PDB CCD ID: KRU
Number of entries in BioLiP: 3
Chemical formula: C19 H21 N2 O
InChI: InChI=1S/C19H20N2O/c22-19(21-12-15-8-4-5-9-16(15)13-21)18-10-17(11-20-18)14-6-2-1-3-7-14/h1-9,17-18,20H,10-13H2/p+1/t17-,18-/m1/s1
InChIKey: CNNYTLGFUDHERQ-QZTJIDSGSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1ccc(cc1)C2CC([NH2+]C2)C(=O)N3Cc4ccccc4C3
OpenEye OEToolkits 2.0.7c1ccc(cc1)[C@@H]2C[C@@H]([NH2+]C2)C(=O)N3Cc4ccccc4C3
CACTVS 3.385O=C([CH]1C[CH](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
CACTVS 3.385O=C([C@H]1C[C@H](C[NH2+]1)c2ccccc2)N3Cc4ccccc4C3
Name:1,3-dihydroisoindol-2-yl-[(2R,4S)-4-phenylpyrrolidin-1-ium-2-yl]methanone
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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