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BioLiP Library

PDB CCD ID: BPX
Number of entries in BioLiP: 3
Chemical formula: C12 H15 N O6
InChI: InChI=1S/C12H15NO6/c14-11(15)10(6-9-4-2-1-3-5-9)7-12(16,17)8-13(18)19/h1-5,10,16-17H,6-8H2,(H,14,15)/t10-/m1/s1
InChIKey: CGGNZMVODZPHHK-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)CC(O)(O)CC(C(=O)O)Cc1ccccc1
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)CC(O)(O)C[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(CC(C[N+](=O)[O-])(O)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@H](CC(C[N+](=O)[O-])(O)O)C(=O)O
Name:(2R)-4,4-dihydroxy-5-nitro-2-(phenylmethyl)pentanoic acid
DrugBank: DB07484
ZINC: ZINC000039258292
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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