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BioLiP

PDB CCD ID: SLW
Number of entries in BioLiP: 2
Chemical formula: C25 H25 Cl N2 O2
InChI: InChI=1S/C25H25ClN2O2/c1-2-21(28-25(29)15-7-9-16(26)10-8-15)24-19-13-17(14-20(19)24)30-23-11-12-27-22-6-4-3-5-18(22)23/h3-12,17,19-21,24H,2,13-14H2,1H3,(H,28,29)/t17-,19-,20+,21-,24+/m1/s1
InChIKey: UAXPPQPDGOMVPD-MJALHYBGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CC[C@@H](NC(=O)c1ccc(Cl)cc1)[C@@H]2[C@H]3C[C@@H](C[C@@H]23)Oc4ccnc5ccccc45
OpenEye OEToolkits 2.0.7CCC(C1C2C1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl
OpenEye OEToolkits 2.0.7CC[C@H](C1[C@H]2[C@@H]1CC(C2)Oc3ccnc4c3cccc4)NC(=O)c5ccc(cc5)Cl
CACTVS 3.385CC[CH](NC(=O)c1ccc(Cl)cc1)[CH]2[CH]3C[CH](C[CH]23)Oc4ccnc5ccccc45
Name:4-chloranyl-N-[(1R)-1-[(1S,5R)-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide;
4-chloranyl-~{N}-[(1~{R})-1-[(1~{S},5~{R})-3-quinolin-4-yloxy-6-bicyclo[3.1.0]hexanyl]propyl]benzamide
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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