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BioLiP

PDB CCD ID: 4GJ
Number of entries in BioLiP: 0
Chemical formula: C8 H10 N2 O2 S2
InChI: InChI=1S/C8H10N2O2S2/c9-7(8(11)12)5-13-14-6-1-3-10-4-2-6/h1-4,7H,5,9H2,(H,11,12)/t7-/m0/s1
InChIKey: KKZLPOFNAGBKFL-ZETCQYMHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cnccc1SSC[C@@H](C(=O)O)N
OpenEye OEToolkits 1.7.6c1cnccc1SSCC(C(=O)O)N
CACTVS 3.385N[CH](CSSc1ccncc1)C(O)=O
CACTVS 3.385N[C@@H](CSSc1ccncc1)C(O)=O
ACDLabs 12.01n1ccc(SSCC(N)C(O)=O)cc1
Name:3-(pyridin-4-yldisulfanyl)-L-alanine
ZINC: ZINC000263620650
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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