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Summary Geometry Related PDB entries

0C6

Summary

Name:	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
Formula:	C17 H12 Cl F N4 O2
Formal charge:	0
Formula weight:	358.754 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-({4-[(2-chlorophenyl)amino]-5-fluoropyrimidin-2-yl}amino)benzoic acid
OpenEye OEToolkits	1.7.6	4-[[4-[(2-chlorophenyl)amino]-5-fluoranyl-pyrimidin-2-yl]amino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)c1ccc(cc1)Nc2nc(c(F)cn2)Nc3ccccc3Cl
InChI	InChI	1.03	InChI=1S/C17H12ClFN4O2/c18-12-3-1-2-4-14(12)22-15-13(19)9-20-17(23-15)21-11-7-5-10(6-8-11)16(24)25/h1-9H,(H,24,25)(H2,20,21,22,23)
InChIKey	InChI	1.03	BLFRZPJRKJLHGU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
SMILES	CACTVS	3.370	OC(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl
SMILES	OpenEye OEToolkits	1.7.6	c1ccc(c(c1)Nc2c(cnc(n2)Nc3ccc(cc3)C(=O)O)F)Cl

227111

건을2024-11-06부터공개중

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