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Summary Geometry Related PDB entries

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Summary

Name:	(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
Formula:	C13 H11 N3 O3 S
Formal charge:	0
Formula weight:	289.31 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,4R)-4-[(thieno[2,3-d]pyrimidine-4-carbonyl)amino]cyclopent-2-ene-1-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{S},4~{R})-4-(thieno[2,3-d]pyrimidin-4-ylcarbonylamino)cyclopent-2-ene-1-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1C=CC(C1)NC(=O)c1ncnc2sccc12
InChI	InChI	1.06	InChI=1S/C13H11N3O3S/c17-11(16-8-2-1-7(5-8)13(18)19)10-9-3-4-20-12(9)15-6-14-10/h1-4,6-8H,5H2,(H,16,17)(H,18,19)/t7-,8+/m1/s1
InChIKey	InChI	1.06	QXCOOMUNLBGYCR-SFYZADRCSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1C[C@@H](NC(=O)c2ncnc3sccc23)C=C1
SMILES	CACTVS	3.385	OC(=O)[CH]1C[CH](NC(=O)c2ncnc3sccc23)C=C1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1csc2c1c(ncn2)C(=O)N[C@@H]3C[C@@H](C=C3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1csc2c1c(ncn2)C(=O)NC3CC(C=C3)C(=O)O

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