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BioLiP

PDB CCD ID: 9O1
Number of entries in BioLiP: 1
Chemical formula: C25 H23 Cl N2 O2
InChI: InChI=1S/C25H23ClN2O2/c1-15(2)24-22(23(28-30-24)20-10-6-7-11-21(20)26)25(29)27-16(3)18-13-12-17-8-4-5-9-19(17)14-18/h4-16H,1-3H3,(H,27,29)/t16-/m1/s1
InChIKey: OKVWUQCQUFGLKM-MRXNPFEDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)c1c(c(no1)c2ccccc2Cl)C(=O)NC(C)c3ccc4ccccc4c3
CACTVS 3.385CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[CH](C)c3ccc4ccccc4c3
OpenEye OEToolkits 2.0.6C[C@H](c1ccc2ccccc2c1)NC(=O)c3c(noc3C(C)C)c4ccccc4Cl
CACTVS 3.385CC(C)c1onc(c2ccccc2Cl)c1C(=O)N[C@H](C)c3ccc4ccccc4c3
ACDLabs 12.01c4c(c1noc(c1C(NC(c3cc2c(cccc2)cc3)C)=O)C(C)C)c(ccc4)Cl
Name:3-(2-chlorophenyl)-N-[(1R)-1-(naphthalen-2-yl)ethyl]-5-(propan-2-yl)-1,2-oxazole-4-carboxamide
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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