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BioLiP

PDB CCD ID: 71X
Number of entries in BioLiP: 1
Chemical formula: C20 H23 Cl N2 O3
InChI: InChI=1S/C20H23ClN2O3/c1-4-14-17(11(3)24)10(2)22-19(14)20(26)23-18-15-9-13(21)7-5-12(15)6-8-16(18)25/h5,7,9,16,18,22,25H,4,6,8H2,1-3H3,(H,23,26)/t16-,18-/m1/s1
InChIKey: KVJAGYRUNZONPJ-SJLPKXTDSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.5CCc1c(c([nH]c1C(=O)N[C@@H]2c3cc(ccc3CC[C@H]2O)Cl)C)C(=O)C
OpenEye OEToolkits 2.0.5CCc1c(c([nH]c1C(=O)NC2c3cc(ccc3CCC2O)Cl)C)C(=O)C
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N[CH]2[CH](O)CCc3ccc(Cl)cc23
CACTVS 3.385CCc1c([nH]c(C)c1C(C)=O)C(=O)N[C@H]2[C@H](O)CCc3ccc(Cl)cc23
Name:~{N}-[(1~{R},2~{R})-7-chloranyl-2-oxidanyl-1,2,3,4-tetrahydronaphthalen-1-yl]-4-ethanoyl-3-ethyl-5-methyl-1~{H}-pyrrole-2-carboxamide;
XDM207PS2T2
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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