SEQ2FUN

BioLiP

PDB CCD ID: PNF
Number of entries in BioLiP: 2
Chemical formula: C16 H23 N2 O8 P
InChI: InChI=1S/C16H23N2O8P/c19-15(17-11-3-1-2-6-16(20)21)5-4-12-27(24,25)26-14-9-7-13(8-10-14)18(22)23/h7-10H,1-6,11-12H2,(H,17,19)(H,20,21)(H,24,25)
InChIKey: WYHHVZLGTMCKOR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341OC(=O)CCCCCNC(=O)CCC[P](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])OP(=O)(CCCC(=O)NCCCCCC(=O)O)O
OpenEye OEToolkits 1.5.0c1cc(ccc1[N+](=O)[O-])O[P@@](=O)(CCCC(=O)NCCCCCC(=O)O)O
CACTVS 3.341OC(=O)CCCCCNC(=O)CCC[P@](O)(=O)Oc1ccc(cc1)[N+]([O-])=O
ACDLabs 10.04O=P(Oc1ccc(cc1)[N+]([O-])=O)(O)CCCC(=O)NCCCCCC(=O)O
Name:6-{4-[HYDROXY-(4-NITRO-PHENOXY)-PHOSPHORYL]-BUTYRYLAMINO}-HEXANOIC ACID
DrugBank: DB08412
ZINC: ZINC000006536225
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia 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).