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Summary Geometry Related PDB entries

38Q

Summary

Name:	3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
Formula:	C23 H19 N5 O5
Formal charge:	0
Formula weight:	445.427 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[3-carbamoyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino}benzoic acid
OpenEye OEToolkits	1.7.6	3-[[3-aminocarbonyl-7-(2,4-dimethoxypyrimidin-5-yl)quinolin-4-yl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1cc(ccc1)Nc4c(C(=O)N)cnc3cc(c2cnc(OC)nc2OC)ccc34
InChI	InChI	1.03	InChI=1S/C23H19N5O5/c1-32-21-16(10-26-23(28-21)33-2)12-6-7-15-18(9-12)25-11-17(20(24)29)19(15)27-14-5-3-4-13(8-14)22(30)31/h3-11H,1-2H3,(H2,24,29)(H,25,27)(H,30,31)
InChIKey	InChI	1.03	HTIWSTZLJVBFSO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O
SMILES	CACTVS	3.385	COc1ncc(c(OC)n1)c2ccc3c(Nc4cccc(c4)C(O)=O)c(cnc3c2)C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)C(=O)N
SMILES	OpenEye OEToolkits	1.7.6	COc1c(cnc(n1)OC)c2ccc3c(c2)ncc(c3Nc4cccc(c4)C(=O)O)C(=O)N

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