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Summary Geometry Related PDB entries

E8H

Summary

Name:	1-(2-{4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-1,2,4a,5,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl}-2-oxoethyl)pyrrolidine-2,5-dione
Formula:	C27 H32 N4 O6
Formal charge:	0
Formula weight:	508.566 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperidin-1-yl]-2-oxidanylidene-ethyl]pyrrolidine-2,5-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H32N4O6/c1-36-21-8-7-17(15-22(21)37-2)26-19-5-3-4-6-20(19)27(35)31(28-26)18-11-13-29(14-12-18)25(34)16-30-23(32)9-10-24(30)33/h3-4,7-8,15,18-20H,5-6,9-14,16H2,1-2H3/t19-,20+/m0/s1
InChIKey	InChI	1.03	BLRZNXZBGGTDMQ-VQTJNVASSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[C@@H]5CC=CC[C@H]25
SMILES	CACTVS	3.385	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CCC4=O)C(=O)[CH]5CC=CC[CH]25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)C2=NN(C(=O)[C@H]3[C@@H]2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O
SMILES	OpenEye OEToolkits	2.0.6	COc1ccc(cc1OC)C2=NN(C(=O)C3C2CC=CC3)C4CCN(CC4)C(=O)CN5C(=O)CCC5=O

218500

数据于2024-04-17公开中

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