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BioLiP

PDB CCD ID: LLB
Number of entries in BioLiP: 2
Chemical formula: C29 H29 N O4 S
InChI: InChI=1S/C29H29NO4S/c1-19-12-14-30(15-13-19)16-17-34-24-9-4-20(5-10-24)28(33)27-25-11-8-23(32)18-26(25)35-29(27)21-2-6-22(31)7-3-21/h2-11,18-19,31-32H,12-17H2,1H3
InChIKey: RLOZWABDAGQFIY-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC1CCN(CCOc2ccc(cc2)C(=O)c3c(sc4cc(O)ccc34)c5ccc(O)cc5)CC1
OpenEye OEToolkits 1.5.0CC1CCN(CC1)CCOc2ccc(cc2)C(=O)c3c4ccc(cc4sc3c5ccc(cc5)O)O
ACDLabs 10.04O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)c5ccc(OCCN4CCC(C)CC4)cc5
Name:[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothien-3-yl]{4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl}methanone
ZINC: ZINC000016052510
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).
  • 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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