BioLiP

PDB

BioLiP

PDB CCD ID:

53A

Number of entries in BioLiP:

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:

Software	SMILES
CACTVS 3.341	CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
ACDLabs 10.04	O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
OpenEye OEToolkits 1.5.0	CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC
CACTVS 3.341	CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
OpenEye OEToolkits 1.5.0	CCOC(=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, Lydia 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).