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

6QY

Summary

Name:	~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine
Formula:	C19 H29 N5 O
Formal charge:	0
Formula weight:	343.466 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.5	~{N}4,~{N}4-dimethyl-~{N}1-[5-(oxan-4-yl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]cyclohexane-1,4-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C19H29N5O/c1-24(2)15-5-3-14(4-6-15)23-19-17-16(13-7-9-25-10-8-13)11-20-18(17)21-12-22-19/h11-15H,3-10H2,1-2H3,(H2,20,21,22,23)/t14-,15-
InChIKey	InChI	1.03	JPINYIWLTLYJCV-SHTZXODSSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)[C@H]1CC[C@@H](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
SMILES	CACTVS	3.385	CN(C)[CH]1CC[CH](CC1)Nc2ncnc3[nH]cc(C4CCOCC4)c23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.5	CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4
SMILES	OpenEye OEToolkits	2.0.5	CN(C)C1CCC(CC1)Nc2c3c(c[nH]c3ncn2)C4CCOCC4

223790

PDB entries from 2024-08-14

PDB statistics

PDBj update info

Contact PDBj

numon