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BioLiP

PDB CCD ID: M4H
Number of entries in BioLiP: 4
Chemical formula: C19 H19 N3 O4
InChI: InChI=1S/C19H19N3O4/c23-15-11-21(10-14(16(15)24)18(25)26)12-19(6-1-2-7-19)22-9-5-13-4-3-8-20-17(13)22/h3-5,8-11,23H,1-2,6-7,12H2,(H,25,26)
InChIKey: OTPKNUJKFUZRDR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc2ccn(c2nc1)C3(CCCC3)CN4C=C(C(=O)C(=C4)O)C(=O)O
CACTVS 3.385OC(=O)C1=CN(CC2(CCCC2)n3ccc4cccnc34)C=C(O)C1=O
Name:5-oxidanyl-4-oxidanylidene-1-[(1-pyrrolo[2,3-b]pyridin-1-ylcyclopentyl)methyl]pyridine-3-carboxylic acid
ChEMBL: CHEMBL3944613
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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