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

QWI

Summary

Name:	6-(4-PHENYL-1,9-DIAZASPIRO[5.5]UNDECAN-9-YL)-9H-PURINE
Formula:	C20 H24 N6
Formal charge:	0
Formula weight:	348.445 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane
OpenEye OEToolkits	1.9.2	(4R)-4-phenyl-9-(9H-purin-6-yl)-1,9-diazaspiro[5.5]undecane

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n5c1c(ncnc1N4CCC3(NCCC(c2ccccc2)C3)CC4)nc5
InChI	InChI	1.03	InChI=1S/C20H24N6/c1-2-4-15(5-3-1)16-6-9-25-20(12-16)7-10-26(11-8-20)19-17-18(22-13-21-17)23-14-24-19/h1-5,13-14,16,25H,6-12H2,(H,21,22,23,24)/t16-/m1/s1
InChIKey	InChI	1.03	BBLBYIXSHRFYPM-MRXNPFEDSA-N
SMILES_CANONICAL	CACTVS	3.385	C1C[C@H](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
SMILES	CACTVS	3.385	C1C[CH](CC2(CCN(CC2)c3ncnc4[nH]cnc34)N1)c5ccccc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	c1ccc(cc1)[C@@H]2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4
SMILES	OpenEye OEToolkits	1.9.2	c1ccc(cc1)C2CCNC3(C2)CCN(CC3)c4c5c([nH]cn5)ncn4

223532

건을2024-08-07부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon