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

O5D

Summary

Name:	[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
Formula:	C22 H24 Cl N5 O3
Formal charge:	0
Formula weight:	441.911 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	[3-(5-amino-4-methylpyridin-2-yl)-1H-pyrazol-5-yl]{(3R)-3-[(2-chloro-6-methoxyphenyl)methyl]morpholin-4-yl}methanone
OpenEye OEToolkits	2.0.7	[3-(5-azanyl-4-methyl-pyridin-2-yl)-1~{H}-pyrazol-5-yl]-[(3~{R})-3-[(2-chloranyl-6-methoxy-phenyl)methyl]morpholin-4-yl]methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(nnc(c1)c2cc(c(cn2)N)C)C(N4CCOCC4Cc3c(cccc3OC)Cl)=O
InChI	InChI	1.03	InChI=1S/C22H24ClN5O3/c1-13-8-18(25-11-17(13)24)19-10-20(27-26-19)22(29)28-6-7-31-12-14(28)9-15-16(23)4-3-5-21(15)30-2/h3-5,8,10-11,14H,6-7,9,12,24H2,1-2H3,(H,26,27)/t14-/m1/s1
InChIKey	InChI	1.03	ZAPLCZOOCDRDCZ-CQSZACIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(Cl)c1C[C@@H]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
SMILES	CACTVS	3.385	COc1cccc(Cl)c1C[CH]2COCCN2C(=O)c3[nH]nc(c3)c4cc(C)c(N)cn4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOC[C@H]3Cc4c(cccc4Cl)OC
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(ncc1N)c2cc([nH]n2)C(=O)N3CCOCC3Cc4c(cccc4Cl)OC

222415

數據於2024-07-10公開中

PDB statistics

PDBj update info

Contact PDBj

numon