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BioLiP

PDB CCD ID: VLC
Number of entries in BioLiP: 3
Chemical formula: C24 H28 N6 O3
InChI: InChI=1S/C24H28N6O3/c1-32-10-11-33-23-12-16(8-9-26-23)30-17-6-7-18(30)15-29(14-17)21-13-20(27-28-24(21)25)19-4-2-3-5-22(19)31/h2-5,8-9,12-13,17-18,31H,6-7,10-11,14-15H2,1H3,(H2,25,28)/t17-,18+
InChIKey: VDJLADNPSHUUOZ-HDICACEKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7COCCOc1cc(ccn1)N2C3CCC2CN(C3)c4cc(nnc4N)c5ccccc5O
CACTVS 3.385COCCOc1cc(ccn1)N2[CH]3CC[CH]2CN(C3)c4cc(nnc4N)c5ccccc5O
CACTVS 3.385
OpenEye OEToolkits 2.0.7		COCCOc1cc(ccn1)N2[C@@H]3CC[C@H]2CN(C3)c4cc(nnc4N)c5ccccc5O
Name:2-[6-azanyl-5-[(1R,5S)-8-[2-(2-methoxyethoxy)pyridin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
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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