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BioLiP

PDB CCD ID: OPI
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[CH](O)C(=O)NCCC(=O)NCCO
CACTVS 3.341CC(C)(C)C(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCO
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)[C@H](C(=O)NCCC(=O)NCCO)O
OpenEye OEToolkits 1.5.0CC(C)(C)C(=O)OCC(C)(C)C(C(=O)NCCC(=O)NCCO)O
ACDLabs 10.04O=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, Peter L 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).

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