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BioLiP

PDB CCD ID: 2IE
Number of entries in BioLiP: 1
Chemical formula: C26 H27 N3 O4
InChI: InChI=1S/C26H27N3O4/c1-2-24(30)29-14-6-7-18(17-29)19-15-23(25(27)31)26(28-16-19)33-22-12-10-21(11-13-22)32-20-8-4-3-5-9-20/h3-5,8-13,15-16,18H,2,6-7,14,17H2,1H3,(H2,27,31)/t18-/m0/s1
InChIKey: KPAVXBRYORHPKS-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(=O)N1CCC[C@@H](C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
ACDLabs 12.01O=C(CC)N1CCCC(C1)c1cc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)nc1
CACTVS 3.385CCC(=O)N1CCC[C@@H](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
CACTVS 3.385CCC(=O)N1CCC[CH](C1)c2cnc(Oc3ccc(Oc4ccccc4)cc3)c(c2)C(N)=O
OpenEye OEToolkits 2.0.7CCC(=O)N1CCCC(C1)c2cc(c(nc2)Oc3ccc(cc3)Oc4ccccc4)C(=O)N
Name:2-(4-phenoxyphenoxy)-5-[(3R)-1-(prop-2-enoyl)piperidin-3-yl]pyridine-3-carboxamide
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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