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BioLiP Library

PDB CCD ID: 823
Number of entries in BioLiP: 0
Chemical formula: C10 H20 N2 O3 S2
InChI: InChI=1S/C10H20N2O3S2/c11-8(10(14)15)7-9(13)12(3-1-5-16)4-2-6-17/h8,16-17H,1-7,11H2,(H,14,15)/t8-/m0/s1
InChIKey: OOYMTWWRMCVFLL-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6C(CN(CCCS)C(=O)CC(C(=O)O)N)CS
OpenEye OEToolkits 1.7.6C(CN(CCCS)C(=O)C[C@@H](C(=O)O)N)CS
CACTVS 3.385N[C@@H](CC(=O)N(CCCS)CCCS)C(O)=O
CACTVS 3.385N[CH](CC(=O)N(CCCS)CCCS)C(O)=O
ACDLabs 12.01O=C(O)C(N)CC(=O)N(CCCS)CCCS
Name:N,N-bis(3-sulfanylpropyl)-L-asparagine
ZINC: ZINC000098208586
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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