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Summary Geometry Related PDB entries

KUY

Summary

Name:	5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Formula:	C20 H23 F2 N7 O S
Formal charge:	0
Formula weight:	447.505 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-amino-N-{5-[(4S)-4-aminoazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
OpenEye OEToolkits	2.0.6	5-azanyl-~{N}-[5-[(4~{S})-4-azanylazepan-1-yl]-1-methyl-pyrazol-4-yl]-2-[2,6-bis(fluoranyl)phenyl]-1,3-thiazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3(c(c(NC(c2nc(c1c(cccc1F)F)sc2N)=O)cn3)N4CCC(CCC4)N)C
InChI	InChI	1.03	InChI=1S/C20H23F2N7OS/c1-28-20(29-8-3-4-11(23)7-9-29)14(10-25-28)26-18(30)16-17(24)31-19(27-16)15-12(21)5-2-6-13(15)22/h2,5-6,10-11H,3-4,7-9,23-24H2,1H3,(H,26,30)/t11-/m0/s1
InChIKey	InChI	1.03	JEVIKKKBDOXJFA-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[C@H](N)CC4
SMILES	CACTVS	3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CCC[CH](N)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC[C@@H](CC4)N
SMILES	OpenEye OEToolkits	2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCCC(CC4)N

218853

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