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Summary Geometry Related PDB entries

A1DTS

Summary

Name:	methyl 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
Formula:	C12 H13 N5 O3
Formal charge:	0
Formula weight:	275.263 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	methyl 4-[(2-oxopyrrolidin-1-yl)amino]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxylate
OpenEye OEToolkits	3.1.0.0	methyl 4-[(2-oxidanylidenepyrrolidin-1-yl)amino]-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxylate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(OC)c1cc2c(ncnc2[NH]1)NN1CCCC1=O
InChI	InChI	1.06	InChI=1S/C12H13N5O3/c1-20-12(19)8-5-7-10(15-8)13-6-14-11(7)16-17-4-2-3-9(17)18/h5-6H,2-4H2,1H3,(H2,13,14,15,16)
InChIKey	InChI	1.06	JRJNOGRRSYNHNV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES	CACTVS	3.385	COC(=O)c1[nH]c2ncnc(NN3CCCC3=O)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O
SMILES	OpenEye OEToolkits	3.1.0.0	COC(=O)c1cc2c([nH]1)ncnc2NN3CCCC3=O

262513

PDB entries from 2026-11-04

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