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

6CD

Summary

Name:	2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
Formula:	C20 H23 N5 O2
Formal charge:	0
Formula weight:	365.429 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-(tert-butylamino)-3-methyl-8-[(6R)-6-methyl-4-oxo-1,4,5,6-tetrahydropyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4(3H)-one
OpenEye OEToolkits	2.0.4	2-(~{tert}-butylamino)-3-methyl-8-[(6~{R})-6-methyl-4-oxidanylidene-5,6-dihydro-1~{H}-pyrrolo[2,3-c]pyrrol-2-yl]quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC1c4c(C(N1)=O)cc(c2cccc3C(=O)N(C)C(=Nc23)NC(C)(C)C)n4
InChI	InChI	1.03	InChI=1S/C20H23N5O2/c1-10-15-13(17(26)21-10)9-14(22-15)11-7-6-8-12-16(11)23-19(24-20(2,3)4)25(5)18(12)27/h6-10,22H,1-5H3,(H,21,26)(H,23,24)/t10-/m1/s1
InChIKey	InChI	1.03	HLPARXMUJBJYFM-SNVBAGLBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
SMILES	CACTVS	3.385	C[CH]1NC(=O)c2cc([nH]c12)c3cccc4C(=O)N(C)C(=Nc34)NC(C)(C)C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@@H]1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1
SMILES	OpenEye OEToolkits	2.0.4	CC1c2c(cc([nH]2)c3cccc4c3N=C(N(C4=O)C)NC(C)(C)C)C(=O)N1

224931

數據於2024-09-11公開中

PDB statistics

PDBj update info

Contact PDBj

numon