BioLiP

PDB

BioLiP

PDB CCD ID:

G9Z

Number of entries in BioLiP:

Chemical formula:

C11 H17 N O8

InChI:

InChI=1S/C11H17NO8/c13-4-7(15)10(18)9(17)6(14)3-12-5(11(19)20)1-2-8(12)16/h1-2,5-7,9-10,13-15,17-18H,3-4H2,(H,19,20)/t5-,6+,7+,9+,10+/m0/s1

InChIKey:

WYIHPABVKQQJFB-SZWOQXJISA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	C1=CC(=O)N(C1C(=O)O)CC(C(C(C(CO)O)O)O)O
CACTVS 3.385	OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CN1[C@@H](C=CC1=O)C(O)=O
CACTVS 3.385	OC[CH](O)[CH](O)[CH](O)[CH](O)CN1[CH](C=CC1=O)C(O)=O
OpenEye OEToolkits 2.0.6	C1=CC(=O)N([C@@H]1C(=O)O)C[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O

Name:

agropinic 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).