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BioLiP

PDB CCD ID: V44
Number of entries in BioLiP: 0
Chemical formula: C13 H19 N5 O2 S
InChI: InChI=1S/C13H19N5O2S/c1-17-5-3-15-11(17)9(12-16-4-6-18(12)2)7-21-8-10(14)13(19)20/h3-6,9-10H,7-8,14H2,1-2H3,(H,19,20)/t10-/m0/s1
InChIKey: JSRXQYXKAMXSOP-JTQLQIEISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cn1ccnc1C(CSC[CH](N)C(O)=O)c2nccn2C
OpenEye OEToolkits 2.0.7Cn1ccnc1C(CSCC(C(=O)O)N)c2nccn2C
OpenEye OEToolkits 2.0.7Cn1ccnc1C(CSC[C@@H](C(=O)O)N)c2nccn2C
ACDLabs 12.01C(=O)(C(N)CSCC(c1nccn1C)c2n(ccn2)C)O
CACTVS 3.385Cn1ccnc1C(CSC[C@H](N)C(O)=O)c2nccn2C
Name:S-[2,2-bis(1-methyl-1H-imidazol-2-yl)ethyl]-L-cysteine
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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