BioLiP

PDB

BioLiP

PDB CCD ID:

NIP

Number of entries in BioLiP:

Chemical formula:

C14 H16 I N2 O6

InChI:

InChI=1S/C14H17IN2O6/c15-10-6-9(7-11(14(10)21)17(22)23)8-12(18)16-5-3-1-2-4-13(19)20/h6-7,21H,1-5,8H2,(H,16,18)(H,19,20)/p-1

InChIKey:

LKGGMBQFWIIXJM-UHFFFAOYSA-M

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	c1c(cc(c(c1[N+](=O)[O-])O)I)CC(=O)NCCCCCC(=O)[O-]
CACTVS 3.341	Oc1c(I)cc(CC(=O)NCCCCCC([O-])=O)cc1[N+]([O-])=O
ACDLabs 10.04	Ic1cc(cc([N+]([O-])=O)c1O)CC(=O)NCCCCCC([O-])=O

Name:

4-HYDROXY-5-IODO-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC ACID ANION

DrugBank:

DB08273

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).