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

KLM

Summary

Name:	8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
Formula:	C26 H28 N6 O4
Formal charge:	0
Formula weight:	488.538 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	8-(2,3-dihydro-1H-inden-5-yl)-2-({4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl}amino)-5,8-dihydropteridine-6,7-dione
OpenEye OEToolkits	2.0.6	8-(2,3-dihydro-1~{H}-inden-5-yl)-2-[[4-[(2~{S})-3-(dimethylamino)-2-oxidanyl-propoxy]phenyl]amino]-5~{H}-pteridine-6,7-dione

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN(C)CC(COc5ccc(Nc4ncc1c(N(C(C(N1)=O)=O)c3cc2CCCc2cc3)n4)cc5)O
InChI	InChI	1.03	InChI=1S/C26H28N6O4/c1-31(2)14-20(33)15-36-21-10-7-18(8-11-21)28-26-27-13-22-23(30-26)32(25(35)24(34)29-22)19-9-6-16-4-3-5-17(16)12-19/h6-13,20,33H,3-5,14-15H2,1-2H3,(H,29,34)(H,27,28,30)/t20-/m0/s1
InChIKey	InChI	1.03	FIEBLYFIDPTHGZ-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)C[C@H](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
SMILES	CACTVS	3.385	CN(C)C[CH](O)COc1ccc(Nc2ncc3NC(=O)C(=O)N(c4ccc5CCCc5c4)c3n2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CN(C)C[C@@H](COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O
SMILES	OpenEye OEToolkits	2.0.6	CN(C)CC(COc1ccc(cc1)Nc2ncc3c(n2)N(C(=O)C(=O)N3)c4ccc5c(c4)CCC5)O

222624

건을2024-07-17부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon