BioLiP

PDB

BioLiP

PDB CCD ID:

168

Number of entries in BioLiP:

Chemical formula:

C18 H32 N2 O7

InChI:

InChI=1S/C18H32N2O7/c1-12(21)26-10-9-19-13(22)7-8-20-15(24)14(23)18(5,6)11-27-16(25)17(2,3)4/h14,23H,7-11H2,1-6H3,(H,19,22)(H,20,24)/t14-/m0/s1

InChIKey:

MILJVOHYMMUVQM-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.341	CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
CACTVS 3.341	CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0	CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O
ACDLabs 10.04	O=C(NCCC(=O)NCCOC(=O)C)C(O)C(COC(=O)C(C)(C)C)(C)C

Name:

PANTOTHENYL-AMINOETHANOL-ACETATE PIVALIC ACID

DrugBank:

DB03045

ZINC:

ZINC000005857066

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).