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BioLiP

PDB CCD ID: K9B
Number of entries in BioLiP: 3
Chemical formula: C19 H29 B N3 O6
InChI: InChI=1S/C19H29BN3O6/c21-8-9-22-14-6-4-12(5-7-14)10-17(24)23-16-11-13-2-1-3-15(19(25)26)18(13)29-20(16,27)28/h1-3,12,14,16,22,27-28H,4-11,21H2,(H,23,24)(H,25,26)/q-1/t12-,14-,16-/m0/s1
InChIKey: BZPCNLIYJBPHQK-NOLJZWGESA-N
SMILES:
SoftwareSMILES
CACTVS 3.385NCCN[C@H]1CC[C@@H](CC1)CC(=O)N[C@H]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O
CACTVS 3.385NCCN[CH]1CC[CH](CC1)CC(=O)N[CH]2Cc3cccc(C(O)=O)c3O[B-]2(O)O
OpenEye OEToolkits 2.0.7[B-]1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)CC3CCC(CC3)NCCN)(O)O
Name:(4~{R})-4-[2-[4-(2-azanylethylamino)cyclohexyl]ethanoylamino]-3,3-bis(oxidanyl)-2-oxa-3-boranuidabicyclo[4.4.0]deca-1(10),6,8-triene-10-carboxylic acid
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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