BioLiP

PDB

BioLiP

PDB CCD ID:

Number of entries in BioLiP:

Chemical formula:

C14 H18 N2 O6

InChI:

InChI=1S/C14H18N2O6/c17-12-6-5-10(8-11(12)16(21)22)9-13(18)15-7-3-1-2-4-14(19)20/h5-6,8,17H,1-4,7,9H2,(H,15,18)(H,19,20)

InChIKey:

XAYGJFACOIKJCT-UHFFFAOYSA-N

SMILES:

Software	SMILES
ACDLabs 10.04	O=[N+]([O-])c1cc(ccc1O)CC(=O)NCCCCCC(=O)O
OpenEye OEToolkits 1.5.0	c1cc(c(cc1CC(=O)NCCCCCC(=O)O)[N+](=O)[O-])O
CACTVS 3.341	OC(=O)CCCCCNC(=O)Cc1ccc(O)c(c1)[N+]([O-])=O

Name:

4-HYDROXY-3-NITROPHENYLACETYL-EPSILON-AMINOCAPROIC 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).