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BioLiP

PDB CCD ID: 38I
Number of entries in BioLiP: 3
Chemical formula: C20 H30 B Cl2 N2 O5
InChI: InChI=1S/C20H30BCl2N2O5/c22-17-6-3-13(9-18(17)23)12-25-15-4-5-16(25)11-14(10-15)20(24,19(26)27)7-1-2-8-21(28,29)30/h3,6,9,14-16,28-30H,1-2,4-5,7-8,10-12,24H2,(H,26,27)/q-1/t14-,15+,16-,20-/m1/s1
InChIKey: KCKQBVVBSIZAMB-UIVXKWKOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6[B-](CCCCC(C1CC2CCC(C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C@](CCCC[B-](O)(O)O)(C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
ACDLabs 12.01O=C(O)C(N)(C2CC3N(Cc1ccc(Cl)c(Cl)c1)C(C2)CC3)CCCC[B-](O)(O)O
OpenEye OEToolkits 1.7.6[B-](CCCC[C@@](C1C[C@H]2CC[C@@H](C1)N2Cc3ccc(c(c3)Cl)Cl)(C(=O)O)N)(O)(O)O
CACTVS 3.370N[C](CCCC[B-](O)(O)O)(C1C[CH]2CC[CH](C1)N2Cc3ccc(Cl)c(Cl)c3)C(O)=O
Name:{(5R)-5-amino-5-carboxy-5-[(3-endo)-8-(3,4-dichlorobenzyl)-8-azabicyclo[3.2.1]oct-3-yl]pentyl}(trihydroxy)borate(1-)
ZINC: ZINC000263620640
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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