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

3ED

Summary

Name:	6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
Formula:	C20 H24 Cl2 N4 O2
Formal charge:	0
Formula weight:	423.336 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one
OpenEye OEToolkits	2.0.7	6-[(3~{S},4~{S})-4-azanyl-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[2,3-bis(chloranyl)phenyl]-2-methyl-pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cccc(c1Cl)N1C(=O)C=C(N=C1C)N1CCC2(CC1)COC(C)C2N
InChI	InChI	1.03	InChI=1S/C20H24Cl2N4O2/c1-12-19(23)20(11-28-12)6-8-25(9-7-20)16-10-17(27)26(13(2)24-16)15-5-3-4-14(21)18(15)22/h3-5,10,12,19H,6-9,11,23H2,1-2H3/t12-,19+/m0/s1
InChIKey	InChI	1.03	WYUIJDCKOPRFJO-HXPMCKFVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[C@@H]1N
SMILES	CACTVS	3.385	C[CH]1OCC2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(Cl)c4Cl)[CH]1N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1[C@H](C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N
SMILES	OpenEye OEToolkits	2.0.7	CC1C(C2(CCN(CC2)C3=CC(=O)N(C(=N3)C)c4cccc(c4Cl)Cl)CO1)N

222415

PDB entries from 2024-07-10

PDB statistics

PDBj update info

Contact PDBj

numon