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BioLiP

PDB CCD ID: NJC
Number of entries in BioLiP: 1
Chemical formula: C25 H35 Cl2 N3 O3
InChI: InChI=1S/C25H35Cl2N3O3/c1-17-11-25(12-18(2)33-17,29-21-5-3-20(27)4-6-21)23(32)28-16-19-13-24(14-19)7-9-30(10-8-24)22(31)15-26/h3-6,17-19,29H,7-16H2,1-2H3,(H,28,32)/t17-,18+,25+
InChIKey: VKCPAUKDEASHHH-FLJMWOENSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC1CC(CC(O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl
CACTVS 3.385C[CH]1CC(C[CH](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3
CACTVS 3.385C[C@@H]1CC(C[C@H](C)O1)(Nc2ccc(Cl)cc2)C(=O)NCC3CC4(CCN(CC4)C(=O)CCl)C3
OpenEye OEToolkits 2.0.7C[C@@H]1CC(C[C@@H](O1)C)(C(=O)NCC2CC3(C2)CCN(CC3)C(=O)CCl)Nc4ccc(cc4)Cl
Name:(2S,6R)-N-[[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]methyl]-4-[(4-chlorophenyl)amino]-2,6-dimethyl-oxane-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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