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BioLiP

PDB CCD ID: 24I
Number of entries in BioLiP: 1
Chemical formula: C13 H16 I O6 P
InChI: InChI=1S/C13H16IO6P/c14-11-4-1-9(2-5-11)7-21(19,20)8-10(13(17)18)3-6-12(15)16/h1-2,4-5,10H,3,6-8H2,(H,15,16)(H,17,18)(H,19,20)/t10-/m1/s1
InChIKey: PPTCQJLGUKWAEP-SNVBAGLBSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1cc(ccc1CP(=O)(CC(CCC(=O)O)C(=O)O)O)I
CACTVS 3.341OC(=O)CC[C@H](C[P@](O)(=O)Cc1ccc(I)cc1)C(O)=O
ACDLabs 10.04Ic1ccc(cc1)CP(=O)(O)CC(C(=O)O)CCC(=O)O
CACTVS 3.341OC(=O)CC[CH](C[P](O)(=O)Cc1ccc(I)cc1)C(O)=O
OpenEye OEToolkits 1.5.0c1cc(ccc1C[P@@](=O)(C[C@@H](CCC(=O)O)C(=O)O)O)I
Name:(2S)-2-{[HYDROXY(4-IODOBENZYL)PHOSPHORYL]METHYL}PENTANEDIOIC ACID
DrugBank: DB06928
ZINC: ZINC000016051858
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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