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

S8Z

Summary

Name:	(8R)-8-[4-(DIFLUOROMETHOXY)PHENYL]-3,3-DIFLUORO-8-[3-(3-METHOXYPROP-1-YN-1-YL)PHENYL]-2,3,4,8-TETRAHYDROIMIDAZO[1,5-A]PYRIMIDIN-6-AMINE
Formula:	C23 H20 F4 N4 O2
Formal charge:	0
Formula weight:	460.424 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(8R)-8-[4-(difluoromethoxy)phenyl]-3,3-difluoro-8-[3-(3-methoxyprop-1-yn-1-yl)phenyl]-2,3,4,8-tetrahydroimidazo[1,5-a]pyrimidin-6-amine
OpenEye OEToolkits	1.9.2	(8R)-8-[4-[bis(fluoranyl)methoxy]phenyl]-3,3-bis(fluoranyl)-8-[3-(3-methoxyprop-1-ynyl)phenyl]-2,4-dihydroimidazo[1,5-a]pyrimidin-6-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)Oc1ccc(cc1)C3(N=C(N)N2C3=NCC(F)(F)C2)c4cccc(C#CCOC)c4
InChI	InChI	1.03	InChI=1S/C23H20F4N4O2/c1-32-11-3-5-15-4-2-6-17(12-15)23(16-7-9-18(10-8-16)33-20(24)25)19-29-13-22(26,27)14-31(19)21(28)30-23/h2,4,6-10,12,20H,11,13-14H2,1H3,(H2,28,30)/t23-/m1/s1
InChIKey	InChI	1.03	DOQWIXXNZSOWDD-HSZRJFAPSA-N
SMILES_CANONICAL	CACTVS	3.385	COCC#Cc1cccc(c1)[C@]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4
SMILES	CACTVS	3.385	COCC#Cc1cccc(c1)[C]2(N=C(N)N3CC(F)(F)CN=C23)c4ccc(OC(F)F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	COCC#Cc1cccc(c1)[C@@]2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F
SMILES	OpenEye OEToolkits	1.9.2	COCC#Cc1cccc(c1)C2(C3=NCC(CN3C(=N2)N)(F)F)c4ccc(cc4)OC(F)F

222624

數據於2024-07-17公開中

PDB statistics

PDBj update info

Contact PDBj

numon