SEQ2FUN

BioLiP

PDB CCD ID: ILP
Number of entries in BioLiP: 10
Chemical formula: C14 H23 N2 O7 P
InChI: InChI=1S/C14H23N2O7P/c1-4-8(2)12(14(18)19)16-6-11-10(7-23-24(20,21)22)5-15-9(3)13(11)17/h5,8,12,16-17H,4,6-7H2,1-3H3,(H,18,19)(H2,20,21,22)/t8-,12+/m0/s1
InChIKey: GZZDWFDWHXPWJK-QPUJVOFHSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5CCC(C)C(C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
OpenEye OEToolkits 1.7.5CC[C@H](C)[C@H](C(=O)O)NCc1c(cnc(c1O)C)COP(=O)(O)O
CACTVS 3.385CC[CH](C)[CH](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
CACTVS 3.385CC[C@H](C)[C@@H](NCc1c(O)c(C)ncc1CO[P](O)(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)C(C)CC
Name:N-[O-PHOSPHONO-PYRIDOXYL]-ISOLEUCINE
DrugBank: DB02635
ZINC: ZINC000005846701
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).