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BioLiP

PDB CCD ID: XA2
Number of entries in BioLiP: 5
Chemical formula: C18 H28 B Cl2 N2 O5
InChI: InChI=1S/C18H28BCl2N2O5/c20-15-4-3-13(11-16(15)21)12-23-9-5-14(6-10-23)18(22,17(24)25)7-1-2-8-19(26,27)28/h3-4,11,14,26-28H,1-2,5-10,12,22H2,(H,24,25)/q-1/t18-/m1/s1
InChIKey: LYUGMNLZENMUTE-GOSISDBHSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
ACDLabs 12.01O=C(O)C(N)(C2CCN(Cc1cc(Cl)c(Cl)cc1)CC2)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCCC(C1CCN(CC1)Cc2ccc(c(c2)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.385N[C@](CCCC[B-](O)(O)O)(C1CCN(CC1)Cc2ccc(Cl)c(Cl)c2)C(O)=O
Name:(R)-2-amino-6-borono-2-(1-(3,4-dichlorobenzyl)piperidin-4-yl)hexanoic acid
ZINC: ZINC000207869614
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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