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BioLiP

PDB CCD ID: IA3
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl F N O4
InChI: InChI=1S/C24H25ClFNO4/c1-31-23(30)21(28)14-22(29)24(15-17-6-8-19(25)9-7-17)10-12-27(13-11-24)16-18-4-2-3-5-20(18)26/h2-9,14,28H,10-13,15-16H2,1H3/b21-14-
InChIKey: OJDSGFRNRSWSOM-STZFKDTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)/O
OpenEye OEToolkits 2.0.7COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(cc3)Cl)O
CACTVS 3.385COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
CACTVS 3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2F)Cc3ccc(Cl)cc3
Name:methyl (Z)-4-(4-(4-chlorobenzyl)-1-(2-fluorobenzyl)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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