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

PD1

Summary

Name:	1-TERT-BUTYL-3-[6-(3,5-DIMETHOXY-PHENYL)-2-(4-DIETHYLAMINO-BUTYLAMINO)-PYRIDO[2,3-D]PYRIMIDIN-7-YL]-UREA
Synonyms:	PD 173074
Formula:	C28 H41 N7 O3
Formal charge:	0
Formula weight:	523.67 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	1-tert-butyl-3-[2-{[4-(diethylamino)butyl]amino}-6-(3,5-dimethoxyphenyl)pyrido[2,3-d]pyrimidin-7-yl]urea
OpenEye OEToolkits	1.5.0	3-tert-butyl-1-[2-(4-diethylaminobutylamino)-6-(3,5-dimethoxyphenyl)pyrido[6,5-d]pyrimidin-7-yl]urea

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(NC(C)(C)C)Nc1nc3nc(ncc3cc1c2cc(OC)cc(OC)c2)NCCCCN(CC)CC
SMILES_CANONICAL	CACTVS	3.341	CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
SMILES	CACTVS	3.341	CCN(CC)CCCCNc1ncc2cc(c(NC(=O)NC(C)(C)C)nc2n1)c3cc(OC)cc(OC)c3
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
SMILES	OpenEye OEToolkits	1.5.0	CCN(CC)CCCCNc1ncc2cc(c(nc2n1)NC(=O)NC(C)(C)C)c3cc(cc(c3)OC)OC
InChI	InChI	1.03	InChI=1S/C28H41N7O3/c1-8-35(9-2)13-11-10-12-29-26-30-18-20-16-23(19-14-21(37-6)17-22(15-19)38-7)25(31-24(20)32-26)33-27(36)34-28(3,4)5/h14-18H,8-13H2,1-7H3,(H3,29,30,31,32,33,34,36)
InChIKey	InChI	1.03	DXCUKNQANPLTEJ-UHFFFAOYSA-N

222624

數據於2024-07-17公開中

PDB statistics

PDBj update info

Contact PDBj

numon