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BioLiP Library

PDB CCD ID: DRJ
Number of entries in BioLiP: 1
Chemical formula: C27 H36 N2 O4
InChI: InChI=1S/C27H36N2O4/c1-4-6-7-8-11-19-29(26-28-23-12-9-10-13-24(23)32-26)20-18-21-14-16-22(17-15-21)33-27(3,5-2)25(30)31/h9-10,12-17H,4-8,11,18-20H2,1-3H3,(H,30,31)/t27-/m1/s1
InChIKey: QPKIEBNVIOELIR-HHHXNRCGSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)OC(C)(CC)C(=O)O)c2nc3ccccc3o2
OpenEye OEToolkits 1.5.0CCCCCCCN(CCc1ccc(cc1)O[C@](C)(CC)C(=O)O)c2nc3ccccc3o2
ACDLabs 10.04O=C(O)C(Oc1ccc(cc1)CCN(c2nc3ccccc3o2)CCCCCCC)(C)CC
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C@](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
CACTVS 3.341CCCCCCCN(CCc1ccc(O[C](C)(CC)C(O)=O)cc1)c2oc3ccccc3n2
Name:(2R)-2-(4-{2-[1,3-BENZOXAZOL-2-YL(HEPTYL)AMINO]ETHYL}PHENOXY)-2-METHYLBUTANOIC ACID
ChEMBL: CHEMBL479207
ZINC: ZINC000016052165
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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