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BioLiP

PDB CCD ID: WI8
Number of entries in BioLiP: 1
Chemical formula: C18 H16 Br N3 O4
InChI: InChI=1S/C18H16BrN3O4/c19-10-6-7-13(17-21-15(22-26-17)9-4-5-9)14(8-10)20-16(23)11-2-1-3-12(11)18(24)25/h6-9H,1-5H2,(H,20,23)(H,24,25)
InChIKey: DVAOUWNHGPPGMZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(c(cc1Br)NC(=O)C2=C(CCC2)C(=O)O)c3nc(no3)C4CC4
ACDLabs 12.01O=C(O)C=1CCCC=1C(=O)Nc1cc(Br)ccc1c1nc(no1)C1CC1
CACTVS 3.385OC(=O)C1=C(CCC1)C(=O)Nc2cc(Br)ccc2c3onc(n3)C4CC4
Name:2-{[(2M)-5-bromo-2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)phenyl]carbamoyl}cyclopent-1-ene-1-carboxylic acid
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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