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BioLiP

PDB CCD ID: PNE
Number of entries in BioLiP: 2
Chemical formula: C13 H17 N2 O8 P
InChI: InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m1/s1
InChIKey: KBXXIYHMPQZHCH-SECBINFHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NC(C(=O)O)C
CACTVS 3.341C[CH](NC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
CACTVS 3.341C[C@@H](NC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCCP(=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
OpenEye OEToolkits 1.5.0CC(C(=O)O)NC(=O)CCC[P@@](=O)(O)Oc1ccc(cc1)[N+](=O)[O-]
Name:PARA-NITROPHENYL PHOSPHONOBUTANOYL L-ALANINE
DrugBank: DB08377
ZINC: ZINC000006491491
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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