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BioLiP

PDB CCD ID: 8RB
Number of entries in BioLiP: 2
Chemical formula: C17 H16 Cl N3 O4
InChI: InChI=1S/C17H16ClN3O4/c1-9-3-4-13(20-19-9)10(2)24-16-8-15-11(7-12(16)18)14(21-25-15)5-6-17(22)23/h3-4,7-8,10H,5-6H2,1-2H3,(H,22,23)/t10-/m1/s1
InChIKey: YWASLAPMFGBZQP-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1ccc(nn1)[C@@H](C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
OpenEye OEToolkits 2.0.6Cc1ccc(nn1)C(C)Oc2cc3c(cc2Cl)c(no3)CCC(=O)O
CACTVS 3.385C[CH](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3
CACTVS 3.385C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c3ccc(C)nn3
Name:3-[5-chloranyl-6-[(1~{R})-1-(6-methylpyridazin-3-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
ChEMBL: CHEMBL4081917
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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