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BioLiP

PDB CCD ID: JT7
Number of entries in BioLiP: 14
Chemical formula: C19 H30 B Cl N2 O5
InChI: InChI=1S/C19H30BClN2O5/c1-11(2)8-16(19(25)23-17(20(26)27)9-12(3)4)22-18(24)14-7-6-13(28-5)10-15(14)21/h6-7,10-12,16-17,26-27H,8-9H2,1-5H3,(H,22,24)(H,23,25)/t16-,17-/m0/s1
InChIKey: IUZAVACFOSUDSF-IRXDYDNUSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01Clc1c(C(NC(C(NC(CC(C)C)B(O)O)=O)CC(C)C)=O)ccc(OC)c1
OpenEye OEToolkits 2.0.6B([C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O
CACTVS 3.385COc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)B(O)O)c(Cl)c1
CACTVS 3.385COc1ccc(C(=O)N[CH](CC(C)C)C(=O)N[CH](CC(C)C)B(O)O)c(Cl)c1
OpenEye OEToolkits 2.0.6B(C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)c1ccc(cc1Cl)OC)(O)O
Name:N-[(1R)-1-borono-3-methylbutyl]-N~2~-(2-chloro-4-methoxybenzene-1-carbonyl)-L-leucinamide
ChEMBL: CHEMBL4566080
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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