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

TFG

Summary

Name:	2,2,2-TRIFLUORO-1-{5-[(3-PHENYL-5,6-DIHYDROIMIDAZO[1,2-A]PYRAZIN-7(8H)-YL)CARBONYL]THIOPHEN-2-YL}ETHANE-1,1-DIOL
Formula:	C19 H16 F3 N3 O3 S
Formal charge:	0
Formula weight:	423.409 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	2,2,2-trifluoro-1-{5-[(3-phenyl-5,6-dihydroimidazo[1,2-a]pyrazin-7(8H)-yl)carbonyl]thiophen-2-yl}ethane-1,1-diol
OpenEye OEToolkits	1.5.0	(3-phenyl-6,8-dihydro-5H-imidazo[2,1-c]pyrazin-7-yl)-[5-(2,2,2-trifluoro-1,1-dihydroxy-ethyl)thiophen-2-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(c1sc(cc1)C(O)(O)C(F)(F)F)N4Cc3ncc(c2ccccc2)n3CC4
SMILES_CANONICAL	CACTVS	3.341	OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
SMILES	CACTVS	3.341	OC(O)(c1sc(cc1)C(=O)N2CCn3c(C2)ncc3c4ccccc4)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
SMILES	OpenEye OEToolkits	1.5.0	c1ccc(cc1)c2cnc3n2CCN(C3)C(=O)c4ccc(s4)C(C(F)(F)F)(O)O
InChI	InChI	1.03	InChI=1S/C19H16F3N3O3S/c20-19(21,22)18(27,28)15-7-6-14(29-15)17(26)24-8-9-25-13(10-23-16(25)11-24)12-4-2-1-3-5-12/h1-7,10,27-28H,8-9,11H2
InChIKey	InChI	1.03	OFBFUNBBOQCNFX-UHFFFAOYSA-N

222624

건을2024-07-17부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon