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Summary Geometry Related PDB entries

A1A7K

Summary

Name:	(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
Formula:	C14 H12 I N5 O S
Formal charge:	0
Formula weight:	425.247 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(5S)-1-[(5-iodo-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-(thiophen-2-yl)pyrrolidin-2-one
OpenEye OEToolkits	3.1.0.0	(5~{S})-1-[(5-iodanyl-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-thiophen-2-yl-pyrrolidin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Ic1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12
InChI	InChI	1.06	InChI=1S/C14H12IN5OS/c15-8-6-16-13-12(8)14(18-7-17-13)19-20-9(3-4-11(20)21)10-2-1-5-22-10/h1-2,5-7,9H,3-4H2,(H2,16,17,18,19)/t9-/m0/s1
InChIKey	InChI	1.06	RSBQLAOKWXCIST-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	Ic1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12
SMILES	CACTVS	3.385	Ic1c[nH]c2ncnc(NN3[CH](CCC3=O)c4sccc4)c12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)[C@@H]2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)I

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