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BioLiP

PDB CCD ID: PCO
Number of entries in BioLiP: 1
Chemical formula: C11 H20 N2 O4 S
InChI: InChI=1S/C11H20N2O4S/c1-11(2,7-14)9(16)10(17)13-4-3-8(15)12-5-6-18/h5-6,9,14,16,18H,3-4,7H2,1-2H3,(H,12,15)(H,13,17)/b6-5-/t9-/m0/s1
InChIKey: GVPONLWGQFZYSV-UDIARPCQSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)N\C=C/S
OpenEye OEToolkits 1.5.0CC(C)(CO)[C@H](C(=O)NCCC(=O)N\C=C/S)O
CACTVS 3.341CC(C)(CO)[CH](O)C(=O)NCCC(=O)NC=CS
ACDLabs 10.04O=C(N\C=C/S)CCNC(=O)C(O)C(C)(C)CO
OpenEye OEToolkits 1.5.0CC(C)(CO)C(C(=O)NCCC(=O)NC=CS)O
Name:2,4-DIHYDROXY-N-[2-(2-MERCAPTO-VINYLCARBAMOYL)-ETHYL]-3,3-DIMETHYL-BUTYRAMIDE;
PANTOTHENOYLAMINOETHENETHIOL
DrugBank: DB03738
ZINC: ZINC000103552970
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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