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BioLiP

PDB CCD ID: U28
Number of entries in BioLiP: 1
Chemical formula: C19 H24 Cl N O4
InChI: InChI=1S/C19H24ClNO4/c1-3-19(17(23)12-16(22)18(24)25-2)7-9-21(10-8-19)13-14-5-4-6-15(20)11-14/h4-6,11-12,22H,3,7-10,13H2,1-2H3/b16-12-
InChIKey: XJCFJTQYBHKWBO-VBKFSLOCSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)/C=C(O)/C(=O)OC
CACTVS 3.385CCC1(CCN(CC1)Cc2cccc(Cl)c2)C(=O)C=C(O)C(=O)OC
OpenEye OEToolkits 2.0.7CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)/C=C(/C(=O)OC)\O
OpenEye OEToolkits 2.0.7CCC1(CCN(CC1)Cc2cccc(c2)Cl)C(=O)C=C(C(=O)OC)O
Name:methyl (Z)-4-(1-(3-chlorobenzyl)-4-ethylpiperidin-4-yl)-2-hydroxy-4-oxobut-2-enoate
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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