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BioLiP

PDB CCD ID: 1GH
Number of entries in BioLiP: 6
Chemical formula: C23 H21 N5 O3
InChI: InChI=1S/C23H21N5O3/c1-12-21(14(3)31-27-12)16-9-18-15(10-20(16)30-4)22-19(11-25-18)26-23(29)28(22)13(2)17-7-5-6-8-24-17/h5-11,13H,1-4H3,(H,26,29)/t13-/m1/s1
InChIKey: VUVUVNZRUGEAHB-CYBMUJFWSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4C(C)c5ccccn5
OpenEye OEToolkits 1.9.2Cc1c(c(on1)C)c2cc3c(cc2OC)c4c(cn3)NC(=O)N4[C@H](C)c5ccccn5
CACTVS 3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([C@H](C)c5ccccn5)c24
CACTVS 3.385COc1cc2c(cc1c3c(C)onc3C)ncc4NC(=O)N([CH](C)c5ccccn5)c24
ACDLabs 12.01O=C3Nc2cnc1cc(c(OC)cc1c2N3C(c4ncccc4)C)c5c(onc5C)C
Name:7-(3,5-DIMETHYL-1,2-OXAZOL-4-YL)-8-METHOXY-1-[(1R)-1-(PYRIDIN-2-YL)ETHYL]-1H,2H,3H-IMIDAZO[4,5-C]QUINOLIN-2-ONE
ChEMBL: CHEMBL2017291
ZINC: ZINC000073069302
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)(download the PDF file).
  • 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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