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BioLiP Library

PDB CCD ID: A1L0D
Number of entries in BioLiP: 13
Chemical formula: C20 H38 B N5 O5
InChI: InChI=1S/C20H38BN5O5/c1-14(17(22)13-27)31-21(29,30)19(15-8-4-2-5-9-15)23-20(28)18-12-26(25-24-18)16-10-6-3-7-11-16/h12,14-17,19,27,29H,2-11,13,22,30H2,1H3,(H,23,28)/t14-,17-,19+/m1/s1
InChIKey: FHUGSJNRJRMQPB-BJZITVGISA-N
SMILES:
SoftwareSMILES
CACTVS 3.385C[CH](O[B-](O)([OH2+])[CH](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3)[CH](N)CO
CACTVS 3.385C[C@@H](O[B-](O)([OH2+])[C@@H](NC(=O)c1cn(nn1)C2CCCCC2)C3CCCCC3)[C@H](N)CO
OpenEye OEToolkits 2.0.7B(C(C1CCCCC1)NC(=O)c2cn(nn2)C3CCCCC3)([OH2])(O)OC(C)C(CO)N
OpenEye OEToolkits 2.0.7B([C@H](C1CCCCC1)NC(=O)c2cn(nn2)C3CCCCC3)([OH2])(O)O[C@H](C)[C@@H](CO)N
Name:[(2~{R},3~{R})-3-azanyl-4-oxidanyl-butan-2-yl]oxy-[(~{R})-cyclohexyl-[(1-cyclohexyl-1,2,3-triazol-4-yl)carbonylamino]methyl]-$l^{3}-oxidanyl-oxidanyl-boron
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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