English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

CV4

Summary

Name:	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
Formula:	C18 H16 F3 N5 O2 S
Formal charge:	0
Formula weight:	423.412 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-methyl-3-[(6-{[4-(trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzene-1-sulfonamide
OpenEye OEToolkits	2.0.6	~{N}-methyl-3-[[6-[[4-(trifluoromethyl)phenyl]amino]pyrimidin-4-yl]amino]benzenesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc(S(NC)(=O)=O)ccc1)Nc3cc(Nc2ccc(cc2)C(F)(F)F)ncn3
InChI	InChI	1.03	InChI=1S/C18H16F3N5O2S/c1-22-29(27,28)15-4-2-3-14(9-15)26-17-10-16(23-11-24-17)25-13-7-5-12(6-8-13)18(19,20)21/h2-11,22H,1H3,(H2,23,24,25,26)
InChIKey	InChI	1.03	UNIMPGVNGHKXEY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1
SMILES	CACTVS	3.385	CN[S](=O)(=O)c1cccc(Nc2cc(Nc3ccc(cc3)C(F)(F)F)ncn2)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.6	CNS(=O)(=O)c1cccc(c1)Nc2cc(ncn2)Nc3ccc(cc3)C(F)(F)F

218196

PDB entries from 2024-04-10

PDB statistics

PDBj update info

Contact PDBj

numon