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

A1AK1

Summary

Name:	4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
Formula:	C20 H23 N5 O3
Formal charge:	0
Formula weight:	381.428 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-{[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
OpenEye OEToolkits	2.0.7	4-[[(1~{S})-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-propyl]amino]-~{N}-methyl-7~{H}-pyrrolo[2,3-d]pyrimidine-6-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2OCCOc2c1)C(C)C
InChI	InChI	1.06	InChI=1S/C20H23N5O3/c1-11(2)17(12-4-5-15-16(8-12)28-7-6-27-15)25-19-13-9-14(20(26)21-3)24-18(13)22-10-23-19/h4-5,8-11,17H,6-7H2,1-3H3,(H,21,26)(H2,22,23,24,25)/t17-/m0/s1
InChIKey	InChI	1.06	UZPCBHYJXPREOY-KRWDZBQOSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)c3ccc4OCCOc4c3)c2c1
SMILES	CACTVS	3.385	CNC(=O)c1[nH]c2ncnc(N[CH](C(C)C)c3ccc4OCCOc4c3)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)[C@@H](c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)C(c1ccc2c(c1)OCCO2)Nc3c4cc([nH]c4ncn3)C(=O)NC

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon