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BioLiP Library

PDB CCD ID: 83S
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N O3
InChI: InChI=1S/C19H19NO3/c1-12(2)16-8-17(18(22)7-15(16)11-21)19(23)20-9-13-5-3-4-6-14(13)10-20/h3-8,11-12,22H,9-10H2,1-2H3
InChIKey: SVCSVCKMYMUSOV-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)c1cc(c(O)cc1C=O)C(=O)N2Cc3ccccc3C2
OpenEye OEToolkits 2.0.6CC(C)c1cc(c(cc1C=O)O)C(=O)N2Cc3ccccc3C2
ACDLabs 12.01C2c1c(cccc1)CN2C(c3cc(C(C)C)c(C=O)cc3O)=O
Name:5-Hydroxy-4-(isoindoline-2-carbonyl)-2-isopropylbenzaldehyde
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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