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BioLiP

PDB CCD ID: 8R5
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl N2 O4
InChI: InChI=1S/C17H15ClN2O4/c1-10(13-4-2-3-7-19-13)23-16-9-15-11(8-12(16)18)14(20-24-15)5-6-17(21)22/h2-4,7-10H,5-6H2,1H3,(H,21,22)/t10-/m1/s1
InChIKey: WPAHVUADNLXSOM-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
OpenEye OEToolkits 2.0.6C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
CACTVS 3.385C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccccn3
CACTVS 3.385C[CH](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccccn3
Name:3-[5-chloranyl-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,2-benzoxazol-3-yl]propanoic acid
ChEMBL: CHEMBL4091152
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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