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BioLiP

PDB CCD ID: CDQ
Number of entries in BioLiP: 10
Chemical formula: C18 H14 Cl N O5
InChI: InChI=1S/C18H14ClNO5/c19-12-2-3-13-11(7-12)8-15(21)20(13)9-10-1-4-14-17(16(10)18(22)23)25-6-5-24-14/h1-4,7H,5-6,8-9H2,(H,22,23)
InChIKey: KBLBOZBAVQRJSU-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)c2c(ccc1OCCOc12)CN4c3ccc(Cl)cc3CC4=O
CACTVS 3.370OC(=O)c1c(CN2C(=O)Cc3cc(Cl)ccc23)ccc4OCCOc14
OpenEye OEToolkits 1.7.0c1cc2c(cc1Cl)CC(=O)N2Cc3ccc4c(c3C(=O)O)OCCO4
Name:6-[(5-chloro-2-oxo-2,3-dihydro-1H-indol-1-yl)methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
ZINC: ZINC000066166930
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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