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BioLiP Library

PDB CCD ID: XCX
Number of entries in BioLiP: 1
Chemical formula: C26 H34 N2 O4
InChI: InChI=1S/C26H34N2O4/c1-4-5-6-7-10-18-28(25-27-22-11-8-9-12-23(22)31-25)19-17-20-13-15-21(16-14-20)32-26(2,3)24(29)30/h8-9,11-16H,4-7,10,17-19H2,1-3H3,(H,29,30)
InChIKey: MMVUCPZZXMPIPE-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)C
OpenEye OEToolkits 1.7.0CCCCCCCN(CCc1ccc(cc1)OC(C)(C)C(=O)O)c2nc3ccccc3o2
CACTVS 3.370CCCCCCCN(CCc1ccc(OC(C)(C)C(O)=O)cc1)c2oc3ccccc3n2
Name:2-(4-{2-[1,3-benzoxazol-2-yl(heptyl)amino]ethyl}phenoxy)-2-methylpropanoic acid
ChEMBL: CHEMBL477312
ZINC: ZINC000044431001
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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