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BioLiP

PDB CCD ID: O93
Number of entries in BioLiP: 6
Chemical formula: C12 H27 B N2 O5
InChI: InChI=1S/C12H27BN2O5/c1-15(2)8-10-4-3-9(5-6-13(18,19)20)7-12(10,14)11(16)17/h9-10,18-19H,3-8,14,20H2,1-2H3,(H,16,17)/q+1/t9-,10-,12+/m0/s1
InChIKey: MIFIXLBUGCLQNB-JBLDHEPKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 3.1.0.0B(CCC1CCC(C(C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O
CACTVS 3.385CN(C)C[CH]1CC[CH](CC[B](O)(O)[OH2+])C[C]1(N)C(O)=O
OpenEye OEToolkits 3.1.0.0B(CC[C@@H]1CC[C@H]([C@](C1)(C(=O)O)N)CN(C)C)([OH2+])(O)O
CACTVS 3.385CN(C)C[C@@H]1CC[C@@H](CC[B](O)(O)[OH2+])C[C@]1(N)C(O)=O
Name:2-[(1~{R},3~{R},4~{S})-3-azanyl-3-carboxy-4-[(dimethylamino)methyl]cyclohexyl]ethyl-$l^{3}-oxidanyl-bis(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).
  • 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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