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BioLiP

PDB CCD ID: F1M
Number of entries in BioLiP: 1
Chemical formula: C24 H32 Cl N3 O6 S
InChI: InChI=1S/C24H32ClN3O6S/c1-16(2)34-24-17(12-18(25)13-22(24)32-3)14-28-10-8-19(9-11-28)27-23(29)15-33-20-4-6-21(7-5-20)35(26,30)31/h4-7,12-13,16,19H,8-11,14-15H2,1-3H3,(H,27,29)(H2,26,30,31)
InChIKey: QVZLZLJHCAPQQC-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341COc1cc(Cl)cc(CN2CCC(CC2)NC(=O)COc3ccc(cc3)[S](N)(=O)=O)c1OC(C)C
ACDLabs 10.04O=S(=O)(N)c3ccc(OCC(=O)NC2CCN(Cc1c(OC(C)C)c(OC)cc(Cl)c1)CC2)cc3
OpenEye OEToolkits 1.5.0CC(C)Oc1c(cc(cc1OC)Cl)CN2CCC(CC2)NC(=O)COc3ccc(cc3)S(=O)(=O)N
Name:N-{1-[5-chloro-3-methoxy-2-(1-methylethoxy)benzyl]piperidin-4-yl}-2-(4-sulfamoylphenoxy)acetamide;
N-[1-(5-chloro-2-isopropoxy-3-methoxy-benzyl)-piperidin-4-yl]-2-(4-sulfamoyl-phenoxy)-acetamide
ZINC: ZINC000039029990
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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