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BioLiP

PDB CCD ID: YAL
Number of entries in BioLiP: 4
Chemical formula: C28 H37 Cl N2 O4
InChI: InChI=1S/C28H37ClN2O4/c1-16-5-9-22(21(29)11-16)30-23(32)14-19(8-10-24(33)34)26-25(18-6-7-18)27(35-31-26)20-12-17(13-20)15-28(2,3)4/h5,9,11,17-20H,6-8,10,12-15H2,1-4H3,(H,30,32)(H,33,34)/t17-,19-,20+/m0/s1
InChIKey: YWTJAGLMNTUIMB-YSIASYRMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)NC(=O)C[C@H](CCC(=O)O)c2c(c(on2)C3CC(C3)CC(C)(C)C)C4CC4
CACTVS 3.385Cc1ccc(NC(=O)C[CH](CCC(O)=O)c2noc([CH]3C[CH](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1
CACTVS 3.385Cc1ccc(NC(=O)C[C@H](CCC(O)=O)c2noc([C@@H]3C[C@H](C3)CC(C)(C)C)c2C4CC4)c(Cl)c1
OpenEye OEToolkits 2.0.7Cc1ccc(c(c1)Cl)NC(=O)CC(CCC(=O)O)c2c(c(on2)C3CC(C3)CC(C)(C)C)C4CC4
Name:(4~{S})-6-[(2-chloranyl-4-methyl-phenyl)amino]-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxidanylidene-hexanoic acid
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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