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BioLiP Library

PDB CCD ID: QRJ
Number of entries in BioLiP: 6
Chemical formula: C12 H26 B N2 O5
InChI: InChI=1S/C12H24BN2O5/c14-12(10(16)17)7-11(3-5-15-8-11)6-9(12)2-1-4-13(18,19)20/h9,15,18-20H,1-8,14H2,(H,16,17)/q-1/p+2/t9-,11-,12-/m0/s1
InChIKey: IOCRPFIKFQALKS-DLOVCJGASA-P
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(C2(CC1(C[NH2+]CC1)CC2CCC[B-](O)(O)O)[NH3+])=O
CACTVS 3.385[NH3+][C]1(C[C]2(CC[NH2+]C2)C[CH]1CCC[B-](O)(O)O)C(O)=O
CACTVS 3.385[NH3+][C@]1(C[C@]2(CC[NH2+]C2)C[C@@H]1CCC[B-](O)(O)O)C(O)=O
OpenEye OEToolkits 2.0.7[B-](CCCC1CC2(CC[NH2+]C2)CC1(C(=O)O)[NH3+])(O)(O)O
OpenEye OEToolkits 2.0.7[B-](CCC[C@H]1C[C@@]2(CC[NH2+]C2)C[C@]1(C(=O)O)[NH3+])(O)(O)O
Name:{3-[(5R,7S,8S)-8-azaniumyl-8-carboxy-2-azaspiro[4.4]nonan-2-ium-7-yl]propyl}(trihydroxy)borate(1-)
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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