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BioLiP

PDB CCD ID: TNB
Number of entries in BioLiP: 0
Chemical formula: C9 H8 N4 O8 S
InChI: InChI=1S/C9H8N4O8S/c10-5(9(14)15)3-22-8-6(12(18)19)1-4(11(16)17)2-7(8)13(20)21/h1-2,5H,3,10H2,(H,14,15)/t5-/m0/s1
InChIKey: HZVLUUGPGJKXHN-YFKPBYRVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])SCC(C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
OpenEye OEToolkits 1.5.0c1c(cc(c(c1[N+](=O)[O-])SC[C@@H](C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
CACTVS 3.341N[CH](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
CACTVS 3.341N[C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O
ACDLabs 10.04[O-][N+](=O)c1cc(cc([N+]([O-])=O)c1SCC(C(=O)O)N)[N+]([O-])=O
Name:S-(2,3,6-TRINITROPHENYL)CYSTEINE
ZINC: ZINC000058638409
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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