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Summary Geometry Related PDB entries

A1A24

Summary

Name:	(1P)-3-amino-6-[({1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1H)-one
Formula:	C37 H37 F2 N9 O3 S
Formal charge:	0
Formula weight:	725.81 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(1P)-3-amino-6-[({1-[(2R)-2-(2,4-difluorophenyl)-2-hydroxy-3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-4-yl}amino)methyl]-1-(4-phenyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2(1H)-one
OpenEye OEToolkits	2.0.7	3-azanyl-6-[[[1-[(2~{R})-2-[2,4-bis(fluoranyl)phenyl]-2-oxidanyl-3-(1,2,4-triazol-1-yl)propyl]piperidin-4-yl]amino]methyl]-1-(4-phenyl-2,3-dihydro-1,4-benzoxazin-6-yl)thieno[2,3-b]pyrazin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccc(c(F)c1)C(O)(Cn1cncn1)CN1CCC(CC1)NCc1cc2N(C(=O)C(N)=Nc2s1)c1ccc2OCCN(c3ccccc3)c2c1
InChI	InChI	1.06	InChI=1S/C37H37F2N9O3S/c38-24-6-8-29(30(39)16-24)37(50,21-46-23-41-22-43-46)20-45-12-10-25(11-13-45)42-19-28-18-32-35(52-28)44-34(40)36(49)48(32)27-7-9-33-31(17-27)47(14-15-51-33)26-4-2-1-3-5-26/h1-9,16-18,22-23,25,42,50H,10-15,19-21H2,(H2,40,44)/t37-/m1/s1
InChIKey	InChI	1.06	PRCZCNBGHGABSD-DIPNUNPCSA-N
SMILES_CANONICAL	CACTVS	3.385	NC1=Nc2sc(CNC3CCN(CC3)C[C@@](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6
SMILES	CACTVS	3.385	NC1=Nc2sc(CNC3CCN(CC3)C[C](O)(Cn4cncn4)c5ccc(F)cc5F)cc2N(C1=O)c6ccc7OCCN(c8ccccc8)c7c6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6CCN(CC6)C[C@@](Cn7cncn7)(c8ccc(cc8F)F)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N2CCOc3c2cc(cc3)N4c5cc(sc5N=C(C4=O)N)CNC6CCN(CC6)CC(Cn7cncn7)(c8ccc(cc8F)F)O

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