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BioLiP

PDB CCD ID: 1I6
Number of entries in BioLiP: 4
Chemical formula: C25 H28 Cl N O5
InChI: InChI=1S/C25H28ClNO5/c1-31-21-5-3-4-19(14-21)17-27-12-10-25(11-13-27,16-18-6-8-20(26)9-7-18)23(29)15-22(28)24(30)32-2/h3-9,14-15,28H,10-13,16-17H2,1-2H3/b22-15-
InChIKey: IXSRRBIOQJQPCE-JCMHNJIXSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)/C=C(/C(=O)OC)\O
CACTVS 3.385COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
CACTVS 3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(OC)c2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7COc1cccc(c1)CN2CCC(CC2)(Cc3ccc(cc3)Cl)C(=O)C=C(C(=O)OC)O
Name:methyl (Z)-4-(4-(4-chlorobenzyl)-1-(3-methoxybenzyl)piperidin-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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