BioLiP

PDB

BioLiP

PDB CCD ID:

MV2

Number of entries in BioLiP:

Chemical formula:

C9 H19 N O4

InChI:

InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-13H,3-6H2,1-2H3,(H,10,14)/t7-/m1/s1

InChIKey:

SNPLKNRPJHDVJA-SSDOTTSWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.0	CC(C)(CO)C(C(=O)NCCCO)O
OpenEye OEToolkits 1.7.0	CC(C)(CO)[C@@H](C(=O)NCCCO)O
CACTVS 3.370	CC(C)(CO)[CH](O)C(=O)NCCCO
CACTVS 3.370	CC(C)(CO)[C@H](O)C(=O)NCCCO
ACDLabs 12.01	O=C(NCCCO)C(O)C(C)(C)CO

Name:

(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;
L-Pantothenol

ChEMBL:

CHEMBL1741351

ZINC:

ZINC000001567243

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).