BioLiP

PDB

BioLiP

PDB CCD ID:

I1C

Number of entries in BioLiP:

Chemical formula:

C15 H16 I N3 O5

InChI:

InChI=1S/C15H16IN3O5/c1-7(20)13(17)14-18-10(15(24)19(14)6-12(22)23)5-8-2-3-11(21)9(16)4-8/h2-5,7,13,20-21H,6,17H2,1H3,(H,22,23)/b10-5-/t7-,13+/m1/s1

InChIKey:

ZPZMHDRWOHPDFV-QHUHAOFSSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]([C@@H](C1=N/C(=C\c2ccc(c(c2)I)O)/C(=O)N1CC(=O)O)N)O
CACTVS 3.385	C[CH](O)[CH](N)C1=NC(=Cc2ccc(O)c(I)c2)C(=O)N1CC(O)=O
ACDLabs 12.01	C(O)(C)C(C2=NC(=[C@H]c1cc(I)c(cc1)O)C(N2CC(O)=O)=O)N
OpenEye OEToolkits 2.0.7	CC(C(C1=NC(=Cc2ccc(c(c2)I)O)C(=O)N1CC(=O)O)N)O
CACTVS 3.385	C[C@@H](O)[C@H](N)C1=NC(=C\c2ccc(O)c(I)c2)/C(=O)N1CC(O)=O

Name:

{(4Z)-2-[(1R,2R)-1-amino-2-hydroxypropyl]-4-[(4-hydroxy-3-iodophenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic 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).