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

M1I

Summary

Name:	5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one
Formula:	C23 H31 N3 O2
Formal charge:	0
Formula weight:	381.511 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[3-methoxy-4-[1-(4-methylpiperazin-1-yl)cyclopropyl]phenyl]-1,3,4-trimethyl-pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H31N3O2/c1-16-17(2)22(27)25(4)15-19(16)18-6-7-20(21(14-18)28-5)23(8-9-23)26-12-10-24(3)11-13-26/h6-7,14-15H,8-13H2,1-5H3
InChIKey	InChI	1.06	ASRLBLHATMXGPC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C
SMILES	CACTVS	3.385	COc1cc(ccc1C2(CC2)N3CCN(C)CC3)C4=CN(C)C(=O)C(=C4C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4CCN(CC4)C)C)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(C(=O)N(C=C1c2ccc(c(c2)OC)C3(CC3)N4CCN(CC4)C)C)C

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon