BioLiP

PDB

BioLiP

PDB CCD ID:

PAU

Number of entries in BioLiP:

Chemical formula:

C9 H17 N O5

InChI:

InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1

InChIKey:

GHOKWGTUZJEAQD-ZETCQYMHSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.2	CC(C)(CO)C(C(=O)NCCC(=O)O)O
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCC(O)=O
CACTVS 3.370	CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O
OpenEye OEToolkits 1.7.2	CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
ACDLabs 12.01	O=C(NCCC(=O)O)C(O)C(C)(C)CO

Name:

PANTOTHENOIC ACID;
N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE

ChEMBL:

CHEMBL1594

DrugBank:

DB01783

ZINC:

ZINC000005356910

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).