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BioLiP Library

PDB CCD ID: CS1
Number of entries in BioLiP: 0
Chemical formula: C9 H12 N2 O2 S2
InChI: InChI=1S/C9H12N2O2S2/c10-6-3-1-2-4-8(6)15-14-5-7(11)9(12)13/h1-4,7H,5,10-11H2,(H,12,13)/t7-/m0/s1
InChIKey: ZHCKRZMSUKPEHB-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)SSC[C@@H](C(=O)O)N
CACTVS 3.341N[C@@H](CSSc1ccccc1N)C(O)=O
CACTVS 3.341N[CH](CSSc1ccccc1N)C(O)=O
OpenEye OEToolkits 1.5.0c1ccc(c(c1)N)SSCC(C(=O)O)N
ACDLabs 10.04O=C(O)C(N)CSSc1ccccc1N
Name:S-(2-ANILINYL-SULFANYL)-CYSTEINE;
3-[(2-AMINOPHENYL)DITHIO]-L-ALANINE
ZINC: ZINC000058632180
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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