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

K4I

Summary

Name:	(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
Formula:	C23 H27 F N4 O3
Formal charge:	0
Formula weight:	426.484 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	(9~{R})-3-[2-[4-(6-fluoranyl-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-9-oxidanyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1
InChIKey	InChI	1.06	PMXMIIMHBWHSKN-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[C@@H](O)C5=N1
SMILES	CACTVS	3.385	CC1=C(CCN2CCC(CC2)c3noc4cc(F)ccc34)C(=O)N5CCC[CH](O)C5=N1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N2CCC[C@H](C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)c4c5ccc(cc5on4)F

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon