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BioLiP

PDB CCD ID: B7E
Number of entries in BioLiP: 1
Chemical formula: C22 H26 N4 O2
InChI: InChI=1S/C22H26N4O2/c1-14-8-21(6-5-19(14)27-2)9-16-4-3-15(17-10-24-13-25-11-17)7-18(16)22(21)12-28-20(23)26-22/h3-4,7,10-11,13-14,19H,5-6,8-9,12H2,1-2H3,(H2,23,26)/t14-,19-,21-,22-/m0/s1
InChIKey: LNZBKHMXPFCMOB-GLYDZZHWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6C[C@H]1C[C@@]2(CC[C@@H]1OC)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5
CACTVS 3.385CO[C@H]1CC[C@]2(C[C@@H]1C)Cc3ccc(cc3[C@@]24COC(=N4)N)c5cncnc5
CACTVS 3.385CO[CH]1CC[C]2(C[CH]1C)Cc3ccc(cc3[C]24COC(=N4)N)c5cncnc5
OpenEye OEToolkits 2.0.6CC1CC2(CCC1OC)Cc3ccc(cc3C24COC(=N4)N)c5cncnc5
Name:compound 28
ChEMBL: CHEMBL4117925
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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