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BioLiP

PDB CCD ID: ICY
Number of entries in BioLiP: 0
Chemical formula: C10 H12 I N O2 S
InChI: InChI=1S/C10H12INO2S/c11-8-4-2-1-3-7(8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1
InChIKey: XHWAHEVCRYZSBB-VIFPVBQESA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Ic1ccccc1CSCC(C(=O)O)N
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CSCC(C(=O)O)N)I
CACTVS 3.370N[C@@H](CSCc1ccccc1I)C(O)=O
OpenEye OEToolkits 1.7.0c1ccc(c(c1)CSC[C@@H](C(=O)O)N)I
CACTVS 3.370N[CH](CSCc1ccccc1I)C(O)=O
Name:S-(2-iodobenzyl)-L-cysteine
ZINC: ZINC000098209020
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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