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SummaryGeometryRelated PDB entries

Obsolete: 450

450 was replaced with DMQ on
Summary
Name:{[4-R(-4-ALPHA,5-ALPHA,6-BETA,7-BETA)]-HEXAHYDRO-5,6-BIS(HYDROXY)-1,3-BIS([3-AMINO)PHENYL]METHYL-4,7-BIA(PHENYLMETHYL)-2H-1,3-DIAZEPINONE
Synonyms:DMP450
Formula:C33 H38 N4 O3
Formal charge:0
Formula weight:538.68 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.04(4R,5S,6S,7R)-1,3-bis(3-aminobenzyl)-4,7-dibenzyl-1,3-diazepane-2,5,6-triol
OpenEye OEToolkits1.5.0(4R,5S,6S,7R)-1,3-bis[(3-aminophenyl)methyl]-4,7-bis(phenylmethyl)-1,3-diazepane-2,5,6-triol

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04OC2C(N(Cc1cccc(N)c1)C(O)N(C(C2O)Cc3ccccc3)Cc4cccc(N)c4)Cc5ccccc5
InChIInChI1.02bInChI=1/C33H38N4O3/c34-27-15-7-13-25(17-27)21-36-29(19-23-9-3-1-4-10-23)31(38)32(39)30(20-24-11-5-2-6-12-24)37(33(36)40)22-26-14-8-16-28(35)18-26/h1-18,29-33,38-40H,19-22,34-35H2/t29-,30-,31+,32+/m1/s1
InChIKeyInChI1.02bXGWVVCFTECTRQS-ZRTHHSRSBJ
SMILES_CANONICALCACTVS3.341Nc1cccc(CN2[C@@H](O)N(Cc3cccc(N)c3)[C@H](Cc4ccccc4)[C@H](O)[C@@H](O)[C@H]2Cc5ccccc5)c1
SMILESCACTVS3.341Nc1cccc(CN2[CH](O)N(Cc3cccc(N)c3)[CH](Cc4ccccc4)[CH](O)[CH](O)[CH]2Cc5ccccc5)c1
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5)O)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC2C(C(C(N(C(N2Cc3cccc(c3)N)O)Cc4cccc(c4)N)Cc5ccccc5)O)O

222415

数据于2024-07-10公开中

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