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BioLiP Library

PDB CCD ID: A1AWE
Number of entries in BioLiP: 2
Chemical formula: C12 H13 N O6 S
InChI: InChI=1S/C12H13NO6S/c1-8(20-3-2-17-6-14)9-4-11-12(19-7-18-11)5-10(9)13(15)16/h4-6,8H,2-3,7H2,1H3/t8-/m1/s1
InChIKey: OAPSBASJSSKBSD-MRVPVSSYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
OpenEye OEToolkits 2.0.7C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O
CACTVS 3.385C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
CACTVS 3.385C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
ACDLabs 12.01CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-])=O
Name:2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
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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