BioLiP

PDB

BioLiP

PDB CCD ID:

OPI

Number of entries in BioLiP:

Chemical formula:

C16 H30 N2 O6

InChI:

InChI=1S/C16H30N2O6/c1-15(2,3)14(23)24-10-16(4,5)12(21)13(22)18-7-6-11(20)17-8-9-19/h12,19,21H,6-10H2,1-5H3,(H,17,20)(H,18,22)/t12-/m0/s1

InChIKey:

BUEKNBNKVUKNIB-LBPRGKRZSA-N

SMILES:

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

Name:

PANTOTHENYL-AMINOETHANOL-11-PIVALIC ACID

DrugBank:

DB08328

ZINC:

ZINC000053683082

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).