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BioLiP

PDB CCD ID: WJQ
Number of entries in BioLiP: 1
Chemical formula: C12 H10 Br N O4 S
InChI: InChI=1S/C12H10BrNO4S/c13-8-3-1-2-7(4-8)9-17-5-12(6-18-9)10(15)14-11(16)19-12/h1-4,9H,5-6H2,(H,14,15,16)/t9-,12+
InChIKey: LCJOZZRUPQYHNU-WVSHTKLVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(cc(c1)Br)C2OCC3(CO2)C(=O)NC(=O)S3
CACTVS 3.385Brc1cccc(c1)[CH]2OC[C]3(CO2)SC(=O)NC3=O
ACDLabs 12.01Brc1cccc(c1)C1OCC2(CO1)SC(=O)NC2=O
CACTVS 3.385Brc1cccc(c1)[C@@H]2OC[C@@]3(CO2)SC(=O)NC3=O
Name:(5s,8s)-8-(3-bromophenyl)-7,9-dioxa-1-thia-3-azaspiro[4.5]decane-2,4-dione
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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