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BioLiP

PDB CCD ID: 8J2
Number of entries in BioLiP: 7
Chemical formula: C24 H29 N3 O4
InChI: InChI=1S/C24H29N3O4/c1-14(2)31-24(30)26-22-11-15(3)27(17(5)29)23-10-9-19(13-21(22)23)18-7-6-8-20(12-18)25-16(4)28/h6-10,12-15,22H,11H2,1-5H3,(H,25,28)(H,26,30)/t15-,22+/m0/s1
InChIKey: UIHJJMSWZNYBQU-OYHNWAKOSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC(C)OC(=O)N[CH]1C[CH](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
OpenEye OEToolkits 2.0.6C[C@H]1C[C@H](c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)OC(C)C
CACTVS 3.385CC(C)OC(=O)N[C@@H]1C[C@H](C)N(C(C)=O)c2ccc(cc12)c3cccc(NC(C)=O)c3
OpenEye OEToolkits 2.0.6CC1CC(c2cc(ccc2N1C(=O)C)c3cccc(c3)NC(=O)C)NC(=O)OC(C)C
Name:propan-2-yl ~{N}-[(2~{S},4~{R})-6-(3-acetamidophenyl)-1-ethanoyl-2-methyl-3,4-dihydro-2~{H}-quinolin-4-yl]carbamate
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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