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Summary Geometry Related PDB entries

S11

Summary

Name:	5-(3,5-DICHLOROPHENYL)THIO-4-ISOPROPYL-1-(PYRIDIN-4-YL-METHYL)-1H-IMIDAZOL-2-YL-METHYL CARBAMATE
Formula:	C20 H20 Cl2 N4 O2 S
Formal charge:	0
Formula weight:	451.369 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	{5-[(3,5-dichlorophenyl)sulfanyl]-4-(1-methylethyl)-1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl}methyl carbamate
OpenEye OEToolkits	1.5.0	[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)imidazol-2-yl]methyl carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(OCc2nc(c(Sc1cc(Cl)cc(Cl)c1)n2Cc3ccncc3)C(C)C)N
SMILES_CANONICAL	CACTVS	3.341	CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
SMILES	CACTVS	3.341	CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc3cc(Cl)cc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	1.5.0	CC(C)c1c(n(c(n1)COC(=O)N)Cc2ccncc2)Sc3cc(cc(c3)Cl)Cl
InChI	InChI	1.03	InChI=1S/C20H20Cl2N4O2S/c1-12(2)18-19(29-16-8-14(21)7-15(22)9-16)26(10-13-3-5-24-6-4-13)17(25-18)11-28-20(23)27/h3-9,12H,10-11H2,1-2H3,(H2,23,27)
InChIKey	InChI	1.03	YQXCVAGCMNFUMQ-UHFFFAOYSA-N

218853

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