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BioLiP

PDB CCD ID: NCH
Number of entries in BioLiP: 2
Chemical formula: C11 H18 N2 O6 P
InChI: InChI=1S/C11H17N2O6P/c1-13(2,3)8-9-18-20(16,17)19-11-6-4-10(5-7-11)12(14)15/h4-7H,8-9H2,1-3H3/p+1
InChIKey: NAIXASFEPQPICN-UHFFFAOYSA-O
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCOP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.341C[N+](C)(C)CCO[P@@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04[O-][N+](=O)c1ccc(OP(=O)(OCC[N+](C)(C)C)O)cc1
OpenEye OEToolkits 1.5.0C[N+](C)(C)CCO[P@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
CACTVS 3.341C[N+](C)(C)CCO[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
Name:P-NITROPHENYL-PHOSPHOCHOLINE
ZINC: ZINC000004521729
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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