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BioLiP

PDB CCD ID: J2C
Number of entries in BioLiP: 1
Chemical formula: C14 H17 Cl N2 O3 S
InChI: InChI=1S/C14H17ClN2O3S/c15-8-12(18)16-5-3-14(4-6-16)17(13(19)10-21-14)9-11-2-1-7-20-11/h1-2,7H,3-6,8-10H2
InChIKey: JVOXTZLPLJUOKX-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385ClCC(=O)N1CCC2(CC1)SCC(=O)N2Cc3occc3
OpenEye OEToolkits 2.0.7c1cc(oc1)CN2C(=O)CSC23CCN(CC3)C(=O)CCl
Name:8-(2-chloroacetyl)-4-(furan-2-ylmethyl)-1-thia-4,8-diazaspiro[4.5]decan-3-one
ChEMBL: CHEMBL5079660
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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