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BioLiP

PDB CCD ID: I0N
Number of entries in BioLiP: 2
Chemical formula: C24 H26 Cl N O4
InChI: InChI=1S/C24H26ClNO4/c1-30-23(29)21(27)15-22(28)24(16-18-7-9-20(25)10-8-18)11-13-26(14-12-24)17-19-5-3-2-4-6-19/h2-10,15,27H,11-14,16-17H2,1H3/b21-15-
InChIKey: QGXILXUBWNCVNY-QNGOZBTKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COC(=O)/C(=C/C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)/O
OpenEye OEToolkits 2.0.7COC(=O)C(=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(cc3)Cl)O
CACTVS 3.385COC(=O)\C(O)=C\C(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
CACTVS 3.385COC(=O)C(O)=CC(=O)C1(CCN(CC1)Cc2ccccc2)Cc3ccc(Cl)cc3
Name:methyl (Z)-4-[4-[(4-chlorophenyl)methyl]-1-(phenylmethyl)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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