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BioLiP

PDB CCD ID: KCE
Number of entries in BioLiP: 1
Chemical formula: C23 H30 N6 O2
InChI: InChI=1S/C23H30N6O2/c1-15(11-16-5-8-18(9-6-16)23(2,3)4)21(25-24)22-26-27-28-29(22)13-17-7-10-19-20(12-17)31-14-30-19/h5-10,12,15,21,25H,11,13-14,24H2,1-4H3/t15-,21+/m1/s1
InChIKey: BBOIZOIQFPNBML-VFNWGFHPSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(Cc1ccc(cc1)C(C)(C)C)C(c2nnnn2Cc3ccc4c(c3)OCO4)NN
CACTVS 3.385C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@H](NN)c2nnnn2Cc3ccc4OCOc4c3
OpenEye OEToolkits 2.0.7C[C@H](Cc1ccc(cc1)C(C)(C)C)[C@@H](c2nnnn2Cc3ccc4c(c3)OCO4)NN
CACTVS 3.385C[CH](Cc1ccc(cc1)C(C)(C)C)[CH](NN)c2nnnn2Cc3ccc4OCOc4c3
Name:[(1~{S},2~{R})-1-[1-(1,3-benzodioxol-5-ylmethyl)-1,2,3,4-tetrazol-5-yl]-3-(4-~{tert}-butylphenyl)-2-methyl-propyl]diazane
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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