SEQ2FUN

BioLiP

PDB CCD ID: BIX
Number of entries in BioLiP: 2
Chemical formula: C10 H18 N O8 P
InChI: InChI=1S/C10H18NO8P/c11-7(10(16)17)3-4-20(18,19)5-6(9(14)15)1-2-8(12)13/h6-7H,1-5,11H2,(H,12,13)(H,14,15)(H,16,17)(H,18,19)/t6-,7+/m1/s1
InChIKey: YLHAQDFYEKJARV-RQJHMYQMSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C(CC(=O)O)C(CP(=O)(CCC(C(=O)O)N)O)C(=O)O
CACTVS 3.341N[CH](CC[P](O)(=O)C[CH](CCC(O)=O)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0C(CC(=O)O)[C@H](C[P@](=O)(CC[C@@H](C(=O)O)N)O)C(=O)O
ACDLabs 10.04O=C(O)CCC(C(=O)O)CP(=O)(O)CCC(C(=O)O)N
CACTVS 3.341N[C@@H](CC[P@@](O)(=O)C[C@@H](CCC(O)=O)C(O)=O)C(O)=O
Name:(2S)-2-{[(S)-[(3S)-3-amino-3-carboxypropyl](hydroxy)phosphoryl]methyl}pentanedioic acid
ZINC: ZINC000040976445
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).