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BioLiP

PDB CCD ID: AWL
Number of entries in BioLiP: 2
Chemical formula: C22 H29 Cl N2 O
InChI: InChI=1S/C22H29ClN2O/c1-15-2-3-19(23)11-20(15)24-4-6-25(7-5-24)21(26)22-12-16-8-17(13-22)10-18(9-16)14-22/h2-3,11,16-18H,4-10,12-14H2,1H3/t16-,17+,18-,22-
InChIKey: ZIJGUWNTLOYDSF-MAMSFEPMSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ccc(Cl)cc1N2CCN(CC2)C(=O)C34CC5CC(CC(C5)C3)C4
OpenEye OEToolkits 2.0.6Cc1ccc(cc1N2CCN(CC2)C(=O)C34CC5CC(C3)CC(C5)C4)Cl
Name:1-adamantyl-[4-(5-chloranyl-2-methyl-phenyl)piperazin-1-yl]methanone
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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