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BioLiP

PDB CCD ID: NJR
Number of entries in BioLiP: 1
Chemical formula: C18 H25 Cl2 N3 O2
InChI: InChI=1S/C18H25Cl2N3O2/c1-18(2,22-15-5-3-14(20)4-6-15)17(25)23-9-7-13(8-10-23)12-21-16(24)11-19/h3-6,13,22H,7-12H2,1-2H3,(H,21,24)
InChIKey: MPRXAOMYVJCMOL-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(C)(C(=O)N1CCC(CC1)CNC(=O)CCl)Nc2ccc(cc2)Cl
CACTVS 3.385CC(C)(Nc1ccc(Cl)cc1)C(=O)N2CCC(CC2)CNC(=O)CCl
Name:2-chloranyl-N-[[1-[2-[(4-chlorophenyl)amino]-2-methyl-propanoyl]piperidin-4-yl]methyl]ethanamide;
prop-2-en-1-yl 7-O-carbamoyl-L-glycero-alpha-D-manno-heptoside;
prop-2-en-1-yl 7-O-carbamoyl-L-glycero-D-manno-heptoside;
prop-2-en-1-yl 7-O-carbamoyl-L-glycero-manno-heptoside
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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