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BioLiP

PDB CCD ID: MYE
Number of entries in BioLiP: 1
Chemical formula: C20 H29 Br N2 O4
InChI: InChI=1S/C20H29BrN2O4/c1-4-5-6-17(12-24)22-19(25)18(11-14(2)3)23-20(26)27-13-15-7-9-16(21)10-8-15/h7-10,12,14,17-18H,4-6,11,13H2,1-3H3,(H,22,25)(H,23,26)/t17-,18-/m0/s1
InChIKey: UEDKSAKLZBMNMA-ROUUACIJSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCCC[CH](NC(=O)[CH](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
CACTVS 3.341CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(Br)cc1)C=O
OpenEye OEToolkits 1.5.0CCCCC(C=O)NC(=O)C(CC(C)C)NC(=O)OCc1ccc(cc1)Br
OpenEye OEToolkits 1.5.0CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccc(cc1)Br
ACDLabs 10.04Brc1ccc(cc1)COC(=O)NC(C(=O)NC(C=O)CCCC)CC(C)C
Name:N2-({[(4-BROMOPHENYL)METHYL]OXY}CARBONYL)-N1-[(1S)-1-FORMYLPENTYL]-L-LEUCINAMIDE
DrugBank: DB04234
ZINC: ZINC000012504234
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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