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BioLiP

PDB CCD ID: 53A
Number of entries in BioLiP: 1
Chemical formula: C18 H20 N4 O5 S
InChI: InChI=1S/C18H20N4O5S/c1-4-26-17(24)13-15-19-16(28-14(10(3)23)18(25)27-5-2)11-8-6-7-9-12(11)22(15)21-20-13/h6-9,14,20-21H,4-5H2,1-3H3/t14-/m1/s1
InChIKey: JTPUHTLSVQEMRB-CQSZACIVSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
ACDLabs 10.04O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC
CACTVS 3.341CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
OpenEye OEToolkits 1.5.0CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)SC(C(=O)C)C(=O)OCC
Name:ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
ZINC: ZINC000103527628
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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