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Summary Geometry Related PDB entries

D5T

Summary

Name:	1-[2-[4-[(4~{a}~{S},8~{a}~{R})-4-(3,4-dimethoxyphenyl)-1-oxidanylidene-4~{a},5,8,8~{a}-tetrahydrophthalazin-2-yl]piperi din-1-yl]-2-oxidanylidene-ethyl]-4,4-dimethyl-piperidine-2,6-dione
Synonyms:	NPD-226
Formula:	C30 H38 N4 O6
Formal charge:	0
Formula weight:	550.646 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]-4,4-dimethyl-piperidine-2,6-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C30H38N4O6/c1-30(2)16-25(35)33(26(36)17-30)18-27(37)32-13-11-20(12-14-32)34-29(38)22-8-6-5-7-21(22)28(31-34)19-9-10-23(39-3)24(15-19)40-4/h5-6,9-10,15,20-22H,7-8,11-14,16-18H2,1-4H3/t21-,22+/m0/s1
InChIKey	InChI	1.03	DZMHUZHTZIODAZ-FCHUYYIVSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[C@@H]5CC=CC[C@H]25
SMILES	CACTVS	3.385	COc1ccc(cc1OC)C2=NN(C3CCN(CC3)C(=O)CN4C(=O)CC(C)(C)CC4=O)C(=O)[CH]5CC=CC[CH]25
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)[C@@H]4CC=CC[C@@H]4C(=N3)c5ccc(c(c5)OC)OC)C
SMILES	OpenEye OEToolkits	2.0.6	CC1(CC(=O)N(C(=O)C1)CC(=O)N2CCC(CC2)N3C(=O)C4CC=CCC4C(=N3)c5ccc(c(c5)OC)OC)C

220113

PDB entries from 2024-05-22

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