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Summary Geometry Related PDB entries

2C4

Summary

Name:	methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
Formula:	C17 H13 Cl N4 O5
Formal charge:	0
Formula weight:	388.762 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	methyl 4-chloro-3-{[(2-methoxy-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl)carbonyl]amino}benzoate
OpenEye OEToolkits	1.7.6	methyl 4-chloranyl-3-[(2-methoxy-7-oxidanylidene-8H-pyrido[2,3-d]pyrimidin-6-yl)carbonylamino]benzoate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(OC)c1cc(c(Cl)cc1)NC(=O)C3=Cc2c(nc(nc2)OC)NC3=O
InChI	InChI	1.03	InChI=1S/C17H13ClN4O5/c1-26-16(25)8-3-4-11(18)12(6-8)20-14(23)10-5-9-7-19-17(27-2)22-13(9)21-15(10)24/h3-7H,1-2H3,(H,20,23)(H,19,21,22,24)
InChIKey	InChI	1.03	SIVLENRHVVVPKJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
SMILES	CACTVS	3.385	COC(=O)c1ccc(Cl)c(NC(=O)C2=Cc3cnc(OC)nc3NC2=O)c1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC
SMILES	OpenEye OEToolkits	1.7.6	COc1ncc2c(n1)NC(=O)C(=C2)C(=O)Nc3cc(ccc3Cl)C(=O)OC

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