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BioLiP

PDB CCD ID: X4X
Number of entries in BioLiP: 6
Chemical formula: C20 H37 N O3
InChI: InChI=1S/C20H37NO3/c1-2-3-4-5-6-8-11-14-19(23)15-12-9-7-10-13-16-20(24)21-17-18-22/h6,8,11,14,19,22-23H,2-5,7,9-10,12-13,15-18H2,1H3,(H,21,24)/b8-6-,14-11+/t19-/m0/s1
InChIKey: VYCHZJQSKAOAAT-HGKNAVPSSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385CCCCCC=CC=C[CH](O)CCCCCCCC(=O)NCCO
CACTVS 3.385CCCCC\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO
ACDLabs 12.01OCCNC(=O)CCCCCCCC(O)\C=C\C=C/CCCCC
OpenEye OEToolkits 2.0.7CCCCC/C=C\C=C\[C@@H](CCCCCCCC(=O)NCCO)O
OpenEye OEToolkits 2.0.7CCCCCC=CC=CC(CCCCCCCC(=O)NCCO)O
Name:(9R,10E,12Z)-9-hydroxy-N-(2-hydroxyethyl)octadeca-10,12-dienamide
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)(download the PDF file).
  • 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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