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Summary Geometry Related PDB entries

KUV

Summary

Name:	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-1-yl]-1-methyl-1H-pyrazol-4-yl}-2-(2,6-difluorophenyl)-1,3-thiazole-4-carboxamide
Formula:	C20 H22 F3 N7 O S
Formal charge:	0
Formula weight:	465.495 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-amino-N-{5-[(4R,5R)-4-amino-5-fluoroazepan-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~{R},5~{R})-4-azanyl-5-fluoranyl-azepan-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(C(F)CC4)N)C
InChI	InChI	1.03	InChI=1S/C20H22F3N7OS/c1-29-20(30-7-5-10(21)13(24)6-8-30)14(9-26-29)27-18(31)16-17(25)32-19(28-16)15-11(22)3-2-4-12(15)23/h2-4,9-10,13H,5-8,24-25H2,1H3,(H,27,31)/t10-,13-/m1/s1
InChIKey	InChI	1.03	NHXVGMQFCYBLTL-ZWNOBZJWSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[C@@H](N)[C@H](F)CC4
SMILES	CACTVS	3.385	Cn1ncc(NC(=O)c2nc(sc2N)c3c(F)cccc3F)c1N4CC[CH](N)[CH](F)CC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CC[C@H]([C@@H](CC4)F)N
SMILES	OpenEye OEToolkits	2.0.6	Cn1c(c(cn1)NC(=O)c2c(sc(n2)c3c(cccc3F)F)N)N4CCC(C(CC4)F)N

222415

數據於2024-07-10公開中

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