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BioLiP

PDB CCD ID: 8R8
Number of entries in BioLiP: 2
Chemical formula: C17 H15 Cl N2 O5
InChI: InChI=1S/C17H15ClN2O5/c1-10(12-4-2-3-6-19-12)24-14-9-15-13(8-11(14)18)20(17(23)25-15)7-5-16(21)22/h2-4,6,8-10H,5,7H2,1H3,(H,21,22)/t10-/m1/s1
InChIKey: PVGOQRJICUIPTG-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O
CACTVS 3.385C[CH](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl)c3ccccn3
CACTVS 3.385C[C@@H](Oc1cc2OC(=O)N(CCC(O)=O)c2cc1Cl)c3ccccn3
OpenEye OEToolkits 2.0.6C[C@H](c1ccccn1)Oc2cc3c(cc2Cl)N(C(=O)O3)CCC(=O)O
Name:3-[5-chloranyl-2-oxidanylidene-6-[(1~{R})-1-pyridin-2-ylethoxy]-1,3-benzoxazol-3-yl]propanoic acid
ChEMBL: CHEMBL4070212
ZINC: ZINC000473155182
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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