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BioLiP

PDB CCD ID: 9VN
Number of entries in BioLiP: 2
Chemical formula: C24 H31 N O3 S
InChI: InChI=1S/C24H31NO3S/c1-15-18(20(22(26)27)28-23(2,3)4)19(16-7-11-24(5,6)12-8-16)21(29-15)17-9-13-25-14-10-17/h7,9-10,13-14,20H,8,11-12H2,1-6H3,(H,26,27)/t20-/m0/s1
InChIKey: AOGLTJVFULDNHV-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[C@H](OC(C)(C)C)C(O)=O
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccncc2)C3=CCC(CC3)(C)C)[C@@H](C(=O)O)OC(C)(C)C
OpenEye OEToolkits 2.0.6Cc1c(c(c(s1)c2ccncc2)C3=CCC(CC3)(C)C)C(C(=O)O)OC(C)(C)C
CACTVS 3.385Cc1sc(c2ccncc2)c(C3=CCC(C)(C)CC3)c1[CH](OC(C)(C)C)C(O)=O
Name:(2~{S})-2-[4-(4,4-dimethylcyclohexen-1-yl)-2-methyl-5-pyridin-4-yl-thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethanoic acid
ChEMBL: CHEMBL5086864
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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