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BioLiP

PDB CCD ID: DH9
Number of entries in BioLiP: 5
Chemical formula: C29 H55 N O6
InChI: InChI=1S/C29H55NO6/c1-5-7-9-11-12-13-14-15-16-18-24(36-29(35)26(30-22-31)20-23(3)4)21-27(32)25(28(33)34)19-17-10-8-6-2/h22-27,32H,5-21H2,1-4H3,(H,30,31)(H,33,34)/t24-,25-,26-,27-/m0/s1
InChIKey: FKUNIADJSAJLGB-FWEHEUNISA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(OC(CC(O)C(C(=O)O)CCCCCC)CCCCCCCCCCC)C(NC=O)CC(C)C
CACTVS 3.341CCCCCCCCCCC[C@@H](C[C@H](O)[C@H](CCCCCC)C(O)=O)OC(=O)[C@H](CC(C)C)NC=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCC[C@@H](C[C@@H]([C@H](CCCCCC)C(=O)O)O)OC(=O)[C@H](CC(C)C)NC=O
OpenEye OEToolkits 1.5.0CCCCCCCCCCCC(CC(C(CCCCCC)C(=O)O)O)OC(=O)C(CC(C)C)NC=O
CACTVS 3.341CCCCCCCCCCC[CH](C[CH](O)[CH](CCCCCC)C(O)=O)OC(=O)[CH](CC(C)C)NC=O
Name:(2S,3S,5S)-5-[(N-FORMYL-L-LEUCYL)OXY]-2-HEXYL-3-HYDROXYHEXADECANOIC ACID
ZINC: ZINC000016052407
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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