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BioLiP

PDB CCD ID: 0RA
Number of entries in BioLiP: 1
Chemical formula: C16 H14 N2 O2
InChI: InChI=1S/C16H14N2O2/c19-15(20)5-4-11-2-1-3-12(8-11)14-9-13-6-7-17-16(13)18-10-14/h1-3,6-10H,4-5H2,(H,17,18)(H,19,20)
InChIKey: HMZZTTNTVUPEKW-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)CCc1cccc(c1)c2cnc3[nH]ccc3c2
ACDLabs 12.01O=C(O)CCc3cccc(c1cc2c(nc1)ncc2)c3
OpenEye OEToolkits 1.7.6c1cc(cc(c1)c2cc3cc[nH]c3nc2)CCC(=O)O
Name:3-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanoic acid
ZINC: ZINC000092500095
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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