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BioLiP

PDB CCD ID: I27
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl2 N O4
InChI: InChI=1S/C24H25Cl2NO4/c1-31-23(30)21(28)14-22(29)24(15-17-5-7-19(25)8-6-17)9-11-27(12-10-24)16-18-3-2-4-20(26)13-18/h2-8,13-14,28H,9-12,15-16H2,1H3/b21-14-
InChIKey: GMZJWPXYPZTVQT-STZFKDTASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)/O
CACTVS 3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 2.0.7COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2cccc(c2)Cl)Cc3ccc(cc3)Cl)O
CACTVS 3.385COC(=O)/C(O)=C/C(=O)C1(CCN(CC1)Cc2cccc(Cl)c2)Cc3ccc(Cl)cc3
Name:methyl (Z)-4-[1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-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)(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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