SEQ2FUN

BioLiP

PDB CCD ID: X8H
Number of entries in BioLiP: 1
Chemical formula: C14 H19 N2 O7 P
InChI: InChI=1S/C14H19N2O7P/c1-7-13(17)11(10(5-16-7)6-23-24(20,21)22)3-8-2-9(14(18)19)4-12(8)15/h5,8-9,15,17H,2-4,6H2,1H3,(H,18,19)(H2,20,21,22)/b15-12-/t8-,9+/m0/s1
InChIKey: CTOWFYUCLIAQOJ-XPIHRMQRSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[CH]2C[CH](CC2=N)C(O)=O)c1O
CACTVS 3.385Cc1ncc(CO[P](O)(O)=O)c(C[C@@H]2C[C@H](CC2=N)C(O)=O)c1O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)C[C@@H]2C[C@H](CC2=N)C(=O)O)O
ACDLabs 12.01Oc1c(CC2CC(CC2=N)C(=O)O)c(cnc1C)COP(=O)(O)O
OpenEye OEToolkits 2.0.7Cc1c(c(c(cn1)COP(=O)(O)O)CC2CC(CC2=N)C(=O)O)O
Name:(1R,3S,4Z)-3-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-4-iminocyclopentane-1-carboxylic acid
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).