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Summary Geometry Related PDB entries

JCI

Summary

Name:	(3R,5R)-3-(2-{[ethynyl(methyl)amino]methyl}-1,3-thiazol-4-yl)-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
Formula:	C19 H18 N6 O4 S
Formal charge:	0
Formula weight:	426.449 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3R,5R)-3-(2-{[ethynyl(methyl)amino]methyl}-1,3-thiazol-4-yl)-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
OpenEye OEToolkits	3.1.0.0	(3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(Cc1nc(cs1)C1(O)CC(NC1)c1nc(no1)c1ccccc1[N+]([O-])=O)C#C
InChI	InChI	1.06	InChI=1S/C19H18N6O4S/c1-3-24(2)9-16-21-15(10-30-16)19(26)8-13(20-11-19)18-22-17(23-29-18)12-6-4-5-7-14(12)25(27)28/h1,4-7,10,13,20,26H,8-9,11H2,2H3/t13-,19-/m1/s1
InChIKey	InChI	1.06	MEVOALTZQOOEHC-BFUOFWGJSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(Cc1scc(n1)[C@]2(O)CN[C@H](C2)c3onc(n3)c4ccccc4[N+]([O-])=O)C#C
SMILES	CACTVS	3.385	CN(Cc1scc(n1)[C]2(O)CN[CH](C2)c3onc(n3)c4ccccc4[N+]([O-])=O)C#C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c4ccccc4[N+](=O)[O-])O)C#C
SMILES	OpenEye OEToolkits	3.1.0.0	CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4[N+](=O)[O-])O)C#C

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건을2026-04-22부터공개중

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