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Summary Geometry Related PDB entries

A1AJL

Summary

Name:	(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid
Formula:	C13 H14 N4 O4
Formal charge:	0
Formula weight:	290.275 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3R)-3-methoxy-1-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyrrolidine-3-carboxylic acid
OpenEye OEToolkits	2.0.7	(3~{R})-3-methoxy-1-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-ylcarbonyl)pyrrolidine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	COC1(CCN(C1)C(=O)c1ncnc2[NH]ccc21)C(=O)O
InChI	InChI	1.06	InChI=1S/C13H14N4O4/c1-21-13(12(19)20)3-5-17(6-13)11(18)9-8-2-4-14-10(8)16-7-15-9/h2,4,7H,3,5-6H2,1H3,(H,19,20)(H,14,15,16)/t13-/m1/s1
InChIKey	InChI	1.06	YEFYXGDSKBIWST-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	CO[C@@]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
SMILES	CACTVS	3.385	CO[C]1(CCN(C1)C(=O)c2ncnc3[nH]ccc23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CO[C@@]1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	COC1(CCN(C1)C(=O)c2c3cc[nH]c3ncn2)C(=O)O

221371

PDB entries from 2024-06-19

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