BioLiP

PDB

BioLiP

PDB CCD ID:

HMN

Number of entries in BioLiP:

Chemical formula:

C11 H21 N O9

InChI:

InChI=1S/C11H21NO9/c1-4(14)12-8(5(15)2-6(16)11(20)21)10(19)9(18)7(17)3-13/h5-10,13,15-19H,2-3H2,1H3,(H,12,14)(H,20,21)/t5-,6+,7+,8+,9+,10+/m0/s1

InChIKey:

REORMAHRVILHOU-IHICSVBISA-N

SMILES:

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

Name:

2,4,6,7,8,9-HEXAHYDROXY-5-METHYLCARBOXAMIDO NONANOIC ACID

ChEMBL:

CHEMBL487061

ZINC:

ZINC000005884174

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).