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BioLiP

PDB CCD ID: NTC
Number of entries in BioLiP: 1
Chemical formula: C5 H7 N O7
InChI: InChI=1S/C5H7NO7/c7-3(8)1-5(11,4(9)10)2-6(12)13/h11H,1-2H2,(H,7,8)(H,9,10)/t5-/m1/s1
InChIKey: MTIGFRIXIPBOPZ-RXMQYKEDSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)C[C@@](O)(C[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0C(C(=O)O)C(C[N+](=O)[O-])(C(=O)O)O
CACTVS 3.341OC(=O)C[C](O)(C[N+]([O-])=O)C(O)=O
ACDLabs 10.04O=C(O)CC(O)(C(=O)O)C[N+](=O)[O-]
OpenEye OEToolkits 1.5.0C(C(=O)O)[C@@](C[N+](=O)[O-])(C(=O)O)O
Name:2-HYDROXY-2-NITROMETHYL SUCCINIC ACID
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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