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BioLiP

PDB CCD ID: 4M6
Number of entries in BioLiP: 12
Chemical formula: C25 H23 N O3
InChI: InChI=1S/C25H23NO3/c27-25(28)24-21(20-12-3-9-18-10-5-15-26(24)23(18)20)13-6-16-29-22-14-4-8-17-7-1-2-11-19(17)22/h1-4,7-9,11-12,14H,5-6,10,13,15-16H2,(H,27,28)
InChIKey: XOMAOOTVWOCYAD-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385OC(=O)c1n2CCCc3cccc(c1CCCOc4cccc5ccccc45)c23
ACDLabs 12.01OC(c3n1CCCc2c1c(ccc2)c3CCCOc5c4ccccc4ccc5)=O
OpenEye OEToolkits 1.9.2c1ccc2c(c1)cccc2OCCCc3c4cccc5c4n(c3C(=O)O)CCC5
Name:1-[3-(naphthalen-1-yloxy)propyl]-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline-2-carboxylic acid
ChEMBL: CHEMBL3426319
ZINC: ZINC000231428798
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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