BioLiP

PDB

BioLiP

PDB CCD ID:

NAV

Number of entries in BioLiP:

Chemical formula:

C11 H19 N O8

InChI:

InChI=1S/C11H19NO8/c1-5(14)12-9(6(15)2-3-8(17)18)11(20)10(19)7(16)4-13/h7,9-11,13,16,19-20H,2-4H2,1H3,(H,12,14)(H,17,18)/t7-,9-,10-,11-/m1/s1

InChIKey:

IZVFSUJQAOHESA-QCNRFFRDSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.5.0	CC(=O)NC(C(C(C(CO)O)O)O)C(=O)CCC(=O)O
CACTVS 3.341	CC(=O)N[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCC(O)=O
OpenEye OEToolkits 1.5.0	CC(=O)N[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)C(=O)CCC(=O)O
CACTVS 3.341	CC(=O)N[CH]([CH](O)[CH](O)[CH](O)CO)C(=O)CCC(O)=O
ACDLabs 10.04	O=C(O)CCC(=O)C(NC(=O)C)C(O)C(O)C(O)CO

Name:

6,7,8,9-TETRAHYDROXY-5-METHYLCARBOXAMIDO-4-OXONONANOIC ACID

ZINC:

ZINC000033769331

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).