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BioLiP

PDB CCD ID: 0BF
Number of entries in BioLiP: 6
Chemical formula: C24 H23 Cl N2 O3 S
InChI: InChI=1S/C24H23ClN2O3S/c25-14-22(28)26-12-10-24(11-13-26)27(23(29)16-31-24)15-18-8-9-21(30-18)20-7-3-5-17-4-1-2-6-19(17)20/h1-9H,10-16H2
InChIKey: CQONNOYAHGRTDI-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3oc(cc3)c4cccc5ccccc45
OpenEye OEToolkits 2.0.7c1ccc2c(c1)cccc2c3ccc(o3)CN4C(=O)CSC45CCN(CC5)C(=O)CCl
Name:8-(2-chloranylethanoyl)-4-[(5-naphthalen-1-ylfuran-2-yl)methyl]-1-thia-4,8-diazaspiro[4.5]decan-3-one
ChEMBL: CHEMBL5075017
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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