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Summary Geometry Related PDB entries

KFZ

Summary

Name:	2-{[(2,5-DICHLOROPHENYL)METHYL]SULFANYL}-5-ETHYL-[1,2,4]TRIAZOLO[1,5-A]PYRIMIDIN-7-OL
Formula:	C14 H12 Cl2 N4 O S
Formal charge:	0
Formula weight:	355.242 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[(2,5-dichlorobenzyl)sulfanyl]-5-ethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
OpenEye OEToolkits	1.9.2	2-[[2,5-bis(chloranyl)phenyl]methylsulfanyl]-5-ethyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(c(Cl)cc1)CSc2nc3nc(cc(O)n3n2)CC
InChI	InChI	1.03	InChI=1S/C14H12Cl2N4OS/c1-2-10-6-12(21)20-13(17-10)18-14(19-20)22-7-8-5-9(15)3-4-11(8)16/h3-6,21H,2,7H2,1H3
InChIKey	InChI	1.03	HVAYQTZQQDSNCH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
SMILES	CACTVS	3.385	CCc1cc(O)n2nc(SCc3cc(Cl)ccc3Cl)nc2n1
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O
SMILES	OpenEye OEToolkits	1.9.2	CCc1cc(n2c(n1)nc(n2)SCc3cc(ccc3Cl)Cl)O

227111

PDB entries from 2024-11-06

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