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BioLiP Library

PDB CCD ID: 410
Number of entries in BioLiP: 1
Chemical formula: C26 H24 Br N O6 S
InChI: InChI=1S/C26H24BrNO6S/c27-21-22(34-15-20(29)30)24(26(32)33)35-23(21)17-10-7-13-19(14-17)28(18-11-5-2-6-12-18)25(31)16-8-3-1-4-9-16/h1,3-4,7-10,13-14,18H,2,5-6,11-12,15H2,(H,29,30)(H,32,33)
InChIKey: NXCMIBOFUBPJDM-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(=O)N(c2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br)C4CCCCC4
ACDLabs 10.04O=C(c1ccccc1)N(c2cccc(c2)c3sc(c(OCC(=O)O)c3Br)C(=O)O)C4CCCCC4
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(c2)N(C3CCCCC3)C(=O)c4ccccc4
Name:4-bromo-3-(carboxymethoxy)-5-{3-[cyclohexyl(phenylcarbonyl)amino]phenyl}thiophene-2-carboxylic acid
ZINC: ZINC000033969096
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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