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BioLiP

PDB CCD ID: HDQ
Number of entries in BioLiP: 3
Chemical formula: C14 H29 B N3 O5
InChI: InChI=1S/C14H29BN3O5/c16-14(13(19)20)10-18(9-12-5-1-2-7-17-12)8-11(14)4-3-6-15(21,22)23/h11-12,17,21-23H,1-10,16H2,(H,19,20)/q-1/t11-,12-,14-/m0/s1
InChIKey: UAQSNVVPOJZDTG-OBJOEFQTSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[B-](CCCC1CN(CC1(C(=O)O)N)CC2CCCCN2)(O)(O)O
OpenEye OEToolkits 2.0.6[B-](CCC[C@H]1CN(C[C@]1(C(=O)O)N)C[C@@H]2CCCCN2)(O)(O)O
CACTVS 3.385N[C@]1(CN(C[C@@H]2CCCCN2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
CACTVS 3.385N[C]1(CN(C[CH]2CCCCN2)C[CH]1CCC[B-](O)(O)O)C(O)=O
Name:3-[(3~{S},4~{R})-4-azanyl-4-carboxy-1-[[(2~{S})-piperidin-2-yl]methyl]pyrrolidin-3-yl]propyl-tris(oxidanyl)boranuide
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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