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BioLiP

PDB CCD ID: SL6
Number of entries in BioLiP: 4
Chemical formula: C23 H30 Cl N O4
InChI: InChI=1S/C23H30ClNO4/c24-19-8-6-17(7-9-19)15-23(21(27)14-20(26)22(28)29)10-12-25(13-11-23)16-18-4-2-1-3-5-18/h6-9,14,18,26H,1-5,10-13,15-16H2,(H,28,29)/b20-14-
InChIKey: XWMHHMXKNMXGDP-ZHZULCJRSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)C=C(C(=O)O)O)Cl
CACTVS 3.385OC(=O)C(O)=CC(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
OpenEye OEToolkits 1.9.2c1cc(ccc1CC2(CCN(CC2)CC3CCCCC3)C(=O)/C=C(/C(=O)O)\O)Cl
ACDLabs 12.01O=C(O)C(\O)=C\C(=O)C2(CCN(CC1CCCCC1)CC2)Cc3ccc(Cl)cc3
CACTVS 3.385OC(=O)C(/O)=C/C(=O)C1(CCN(CC1)CC2CCCCC2)Cc3ccc(Cl)cc3
Name:(Z)-4-[4-[(4-chlorophenyl)methyl]-1-(cyclohexylmethyl)piperidin-4-yl]-2-oxidanyl-4-oxidanylidene-but-2-enoic acid
ChEMBL: CHEMBL2040554
ZINC: ZINC000003946467
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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