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BioLiP

PDB CCD ID: MD5
Number of entries in BioLiP: 1
Chemical formula: C12 H12 N2 O7 S
InChI: InChI=1S/C12H12N2O7S/c15-10(12(18)19)13-9(11(16)17)6-22-5-7-2-1-3-8(4-7)14(20)21/h1-4,9H,5-6H2,(H,13,15)(H,16,17)(H,18,19)/t9-/m0/s1
InChIKey: OBSYIMVMIJBTMQ-VIFPVBQESA-N
SMILES:
SoftwareSMILES
CACTVS 3.370OC(=O)[CH](CSCc1cccc(c1)[N+]([O-])=O)NC(=O)C(O)=O
OpenEye OEToolkits 1.7.2c1cc(cc(c1)[N+](=O)[O-])CSC[C@@H](C(=O)O)NC(=O)C(=O)O
OpenEye OEToolkits 1.7.2c1cc(cc(c1)[N+](=O)[O-])CSCC(C(=O)O)NC(=O)C(=O)O
ACDLabs 12.01O=[N+]([O-])c1cc(ccc1)CSCC(C(=O)O)NC(=O)C(=O)O
CACTVS 3.370OC(=O)[C@H](CSCc1cccc(c1)[N+]([O-])=O)NC(=O)C(O)=O
Name:N-(carboxycarbonyl)-S-(3-nitrobenzyl)-L-cysteine
ChEMBL: CHEMBL2030869
ZINC: ZINC000084653793
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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