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BioLiP

PDB CCD ID: 35D
Number of entries in BioLiP: 2
Chemical formula: C27 H27 N5 O2
InChI: InChI=1S/C27H27N5O2/c1-18(33)31-14-12-20(13-15-31)26-27(30-24-9-5-4-8-23(24)29-26)34-21-16-32(17-21)25-11-10-19-6-2-3-7-22(19)28-25/h2-11,20-21H,12-17H2,1H3
InChIKey: VSJCZYGHEFDAJZ-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01O=C(N6CCC(c4nc5c(nc4OC3CN(c1nc2c(cc1)cccc2)C3)cccc5)CC6)C
CACTVS 3.385CC(=O)N1CCC(CC1)c2nc3ccccc3nc2OC4CN(C4)c5ccc6ccccc6n5
OpenEye OEToolkits 1.9.2CC(=O)N1CCC(CC1)c2c(nc3ccccc3n2)OC4CN(C4)c5ccc6ccccc6n5
Name:1-[4-(3-{[1-(quinolin-2-yl)azetidin-3-yl]oxy}quinoxalin-2-yl)piperidin-1-yl]ethanone
ChEMBL: CHEMBL3356684
ZINC: ZINC000096168870
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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