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BioLiP

PDB CCD ID: E4U
Number of entries in BioLiP: 14
Chemical formula: C23 H26 B Cl2 N3 O4
InChI: InChI=1S/C23H26BCl2N3O4/c1-13(2)9-21(24(32)33)29-23(31)20(10-14-12-27-19-6-4-3-5-16(14)19)28-22(30)17-11-15(25)7-8-18(17)26/h3-8,11-13,20-21,27,32-33H,9-10H2,1-2H3,(H,28,30)(H,29,31)/t20-,21-/m0/s1
InChIKey: OIYFPOOZLADOLC-SFTDATJTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7B(C(CC(C)C)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c3cc(ccc3Cl)Cl)(O)O
OpenEye OEToolkits 2.0.7B([C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c3cc(ccc3Cl)Cl)(O)O
CACTVS 3.385CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O
CACTVS 3.385CC(C)C[CH](NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)c3cc(Cl)ccc3Cl)B(O)O
Name:[(1~{R})-1-[[(2~{S})-2-[[2,5-bis(chloranyl)phenyl]carbonylamino]-3-(1~{H}-indol-3-yl)propanoyl]amino]-3-methyl-butyl]boronic acid
ChEMBL: CHEMBL4446834
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)(download the PDF file).
  • 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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