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Summary Geometry Related PDB entries

53A

Summary

Name:	ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
Formula:	C18 H20 N4 O5 S
Formal charge:	0
Formula weight:	404.44 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	ethyl 5-{[(1R)-1-(ethoxycarbonyl)-2-oxopropyl]sulfanyl}-1,2-dihydro[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate
OpenEye OEToolkits	1.5.0	ethyl 5-[(2R)-1-ethoxy-1,3-dioxo-butan-2-yl]sulfanyl-1,2-dihydro-[1,2,3]triazolo[1,5-a]quinazoline-3-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(C)C(SC1=NC=3N(c2c1cccc2)NNC=3C(=O)OCC)C(=O)OCC
SMILES_CANONICAL	CACTVS	3.341	CCOC(=O)[C@H](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
SMILES	CACTVS	3.341	CCOC(=O)[CH](SC1=NC2=C(NNN2c3ccccc13)C(=O)OCC)C(C)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)S[C@H](C(=O)C)C(=O)OCC
SMILES	OpenEye OEToolkits	1.5.0	CCOC(=O)C1=C2N=C(c3ccccc3N2NN1)SC(C(=O)C)C(=O)OCC
InChI	InChI	1.03	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	InChI	1.03	JTPUHTLSVQEMRB-CQSZACIVSA-N

220113

PDB entries from 2024-05-22

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