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BioLiP

PDB CCD ID: 0JL
Number of entries in BioLiP: 1
Chemical formula: C23 H22 N6 O3 S
InChI: InChI=1S/C23H22N6O3S/c1-14-10-21(33-26-14)28-7-6-20-22(23(28)30)29(27-25-20)15(2)16-4-5-19-17(11-16)12-18(13-24-19)32-9-8-31-3/h4-7,10-13,15H,8-9H2,1-3H3/t15-/m0/s1
InChIKey: ACDVIHRBYWUYPZ-HNNXBMFYSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370COCCOc1cnc2ccc(cc2c1)[CH](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
CACTVS 3.370COCCOc1cnc2ccc(cc2c1)[C@H](C)n3nnc4C=CN(C(=O)c34)c5snc(C)c5
OpenEye OEToolkits 1.7.6Cc1cc(sn1)N2C=Cc3c(n(nn3)[C@@H](C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
ACDLabs 12.01O=C4c1c(nnn1C(c3cc2cc(OCCOC)cnc2cc3)C)C=CN4c5snc(c5)C
OpenEye OEToolkits 1.7.6Cc1cc(sn1)N2C=Cc3c(n(nn3)C(C)c4ccc5c(c4)cc(cn5)OCCOC)C2=O
Name:3-{(1S)-1-[3-(2-methoxyethoxy)quinolin-6-yl]ethyl}-5-(3-methyl-1,2-thiazol-5-yl)-3,5-dihydro-4H-[1,2,3]triazolo[4,5-c]pyridin-4-one
ChEMBL: CHEMBL2029678
ZINC: ZINC000068152009
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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