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Summary Geometry Related PDB entries

V1Y

Summary

Name:	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide
Synonyms:	Belvarafenib
Formula:	C23 H16 Cl F N6 O S
Formal charge:	0
Formula weight:	478.929 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-amino-N-{1-[(3-chloro-2-fluorophenyl)amino]-6-methylisoquinolin-5-yl}thieno[3,2-d]pyrimidine-7-carboxamide
OpenEye OEToolkits	2.0.7	4-azanyl-~{N}-[1-[(3-chloranyl-2-fluoranyl-phenyl)amino]-6-methyl-isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1cc(c(c2c1c(ncc2)Nc3c(c(ccc3)Cl)F)NC(c5c4c(c(ncn4)N)sc5)=O)C
InChI	InChI	1.03	InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
InChIKey	InChI	1.03	KVCQTKNUUQOELD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45
SMILES	CACTVS	3.385	Cc1ccc2c(Nc3cccc(Cl)c3F)nccc2c1NC(=O)c4csc5c(N)ncnc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc2c(c1NC(=O)c3csc4c3ncnc4N)ccnc2Nc5cccc(c5F)Cl

221051

PDB entries from 2024-06-12

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