BioLiP

PDB

BioLiP

PDB CCD ID:

NAU

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O9

InChI:

InChI=1S/C11H21NO9/c1-5(14)12-10(9(19)8(18)6(15)4-13)11(20,21)3-2-7(16)17/h6,8-10,13,15,18-21H,2-4H2,1H3,(H,12,14)(H,16,17)/t6-,8-,9+,10+/m1/s1

InChIKey:

LNLFFPBOMACCNX-PRQTWWFRSA-N

SMILES:

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

Name:

4,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDONONANOIC ACID

ZINC:

ZINC000033769327

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).