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BioLiP

PDB CCD ID: 168
Number of entries in BioLiP: 2
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:
SoftwareSMILES
CACTVS 3.341CC(=O)OCCNC(=O)CCNC(=O)[CH](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)OCCNC(=O)CCNC(=O)C(C(C)(C)COC(=O)C(C)(C)C)O
CACTVS 3.341CC(=O)OCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)C(C)(C)C
OpenEye OEToolkits 1.5.0CC(=O)OCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COC(=O)C(C)(C)C)O
ACDLabs 10.04O=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, 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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