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BioLiP

PDB CCD ID: LEH
Number of entries in BioLiP: 2
Chemical formula: C21 H37 N3 O3
InChI: InChI=1S/C21H37N3O3/c1-18(2)16-19(21(26)27)23-20(25)12-10-8-6-4-3-5-7-9-11-14-24-15-13-22-17-24/h13,15,17-19H,3-12,14,16H2,1-2H3,(H,23,25)(H,26,27)/t19-/m0/s1
InChIKey: PSJOKLGFODYIHJ-IBGZPJMESA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=C(O)C(NC(=O)CCCCCCCCCCCn1ccnc1)CC(C)C
OpenEye OEToolkits 1.5.0CC(C)CC(C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1
CACTVS 3.341CC(C)C[CH](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCCn1ccnc1
CACTVS 3.341CC(C)C[C@H](NC(=O)CCCCCCCCCCCn1ccnc1)C(O)=O
Name:N-[12-(1H-imidazol-1-yl)dodecanoyl]-L-leucine
DrugBank: DB08086
ZINC: ZINC000053683360
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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