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BioLiP

PDB CCD ID: LPL
Number of entries in BioLiP: 0
Chemical formula: C13 H27 N O3
InChI: InChI=1S/C13H27NO3/c1-8(2)5-10(13(16)17)7-12(15)11(14)6-9(3)4/h8-12,15H,5-7,14H2,1-4H3,(H,16,17)/t10-,11+,12+/m1/s1
InChIKey: VQUMYZBNWKMCTB-WOPDTQHZSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)C[C@H](N)[C@@H](O)C[C@@H](CC(C)C)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC(CC(C(CC(C)C)N)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@H](C[C@@H]([C@H](CC(C)C)N)O)C(=O)O
ACDLabs 10.04O=C(O)C(CC(C)C)CC(O)C(N)CC(C)C
CACTVS 3.341CC(C)C[CH](N)[CH](O)C[CH](CC(C)C)C(O)=O
Name:LEU-HYDROXYETHYLENE-LEU
ZINC: ZINC000058638979
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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