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BioLiP

PDB CCD ID: 23N
Number of entries in BioLiP: 1
Chemical formula: C10 H11 N O4
InChI: InChI=1S/C10H11NO4/c12-10(13)9(7-11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)/t9-/m1/s1
InChIKey: GCXOTBPCUQHSAO-SECBINFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](C[N+](=O)[O-])C(=O)O
ACDLabs 10.04[O-][N+](=O)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)C[N+]([O-])=O
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C[N+](=O)[O-])C(=O)O
Name:(2R)-2-benzyl-3-nitropropanoic acid
ChEMBL: CHEMBL407567
DrugBank: DB06924
ZINC: ZINC000016052526
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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