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Summary Geometry Related PDB entries

A1A7J

Summary

Name:	4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
Formula:	C15 H14 N6 O2 S
Formal charge:	0
Formula weight:	342.376 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4-{[(5S)-2-oxo-5-(thiophen-2-yl)pyrrolidin-1-yl]amino}-7H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	4-[[(5~{S})-2-oxidanylidene-5-thiophen-2-yl-pyrrolidin-1-yl]amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	NC(=O)c1c[NH]c2ncnc(NN3C(=O)CCC3c3cccs3)c12
InChI	InChI	1.06	InChI=1S/C15H14N6O2S/c16-13(23)8-6-17-14-12(8)15(19-7-18-14)20-21-9(3-4-11(21)22)10-2-1-5-24-10/h1-2,5-7,9H,3-4H2,(H2,16,23)(H2,17,18,19,20)/t9-/m0/s1
InChIKey	InChI	1.06	CNDROIJWJIVCCB-VIFPVBQESA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1c[nH]c2ncnc(NN3[C@@H](CCC3=O)c4sccc4)c12
SMILES	CACTVS	3.385	NC(=O)c1c[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)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(sc1)C2CCC(=O)N2Nc3c4c(c[nH]c4ncn3)C(=O)N

251174

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