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Summary Geometry Related PDB entries

R3Y

Summary

Name:	1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}-1H-pyrrole-2,5-dione
Formula:	C23 H21 Cl F N3 O3 S
Formal charge:	0
Formula weight:	473.948 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{[7-(5-chloro-2-{[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy}-3-methylphenyl)thieno[3,2-b]pyridin-2-yl]methyl}pyrrolidine-2,5-dione
OpenEye OEToolkits	2.0.7	1-[[7-[5-chloranyl-2-[(3~{R},4~{S})-4-fluoranylpyrrolidin-3-yl]oxy-3-methyl-phenyl]thieno[3,2-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Cc4cc(Cl)cc(c2ccnc3cc(CN1C(CCC1=O)=O)sc23)c4OC5CNCC5F
InChI	InChI	1.03	InChI=1S/C23H21ClFN3O3S/c1-12-6-13(24)7-16(22(12)31-19-10-26-9-17(19)25)15-4-5-27-18-8-14(32-23(15)18)11-28-20(29)2-3-21(28)30/h4-8,17,19,26H,2-3,9-11H2,1H3/t17-,19+/m0/s1
InChIKey	InChI	1.03	SWLBIOVQZDSJKD-PKOBYXMFSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(Cl)cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
SMILES	CACTVS	3.385	Cc1cc(Cl)cc(c1O[CH]2CNC[CH]2F)c3ccnc4cc(CN5C(=O)CCC5=O)sc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1O[C@@H]2CNC[C@@H]2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(c1OC2CNCC2F)c3ccnc4c3sc(c4)CN5C(=O)CCC5=O)Cl

218853

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