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

O5G

Summary

Name:	{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
Formula:	C22 H24 N4 O3
Formal charge:	0
Formula weight:	392.451 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	{(3R)-3-[(2-methoxyphenyl)methyl]morpholin-4-yl}[3-(4-methylpyridin-2-yl)-1H-pyrazol-5-yl]methanone
OpenEye OEToolkits	2.0.7	[(3~{R})-3-[(2-methoxyphenyl)methyl]morpholin-4-yl]-[3-(4-methylpyridin-2-yl)-1~{H}-pyrazol-5-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(C(N2CCOCC2Cc1ccccc1OC)=O)cc(nn3)c4cc(ccn4)C
InChI	InChI	1.03	InChI=1S/C22H24N4O3/c1-15-7-8-23-18(11-15)19-13-20(25-24-19)22(27)26-9-10-29-14-17(26)12-16-5-3-4-6-21(16)28-2/h3-8,11,13,17H,9-10,12,14H2,1-2H3,(H,24,25)/t17-/m1/s1
InChIKey	InChI	1.03	FTBXWZMCYGGBTG-QGZVFWFLSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
SMILES	CACTVS	3.385	COc1ccccc1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)ccn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4ccccc4OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccnc(c1)c2cc([nH]n2)C(=O)N3CCOCC3Cc4ccccc4OC

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon