CTA

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Summary

Name:CYCLOTHEONAMIDE A
Formula:C36 H45 N9 O8
Formal charge:0
Molecular weight:731.798 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs10.041-{3-[(3S,7R,10S,11E,16S,21aS)-7-benzyl-16-(formylamino)-10-(4-hydroxybenzyl)-1,4,5,8,13,17-hexaoxo-2,3,4,5,6,7,8,9,10,13,14,15,16,17,19,20,21,21a-octadecahydro-1H-pyrrolo[2,1-j][1,4,8,11,15]pentaazacyclononadecin-3-yl]propyl}guanidine
OpenEye OEToolkits1.5.0N-[(3S,7E,9S,12R,16S,19S)-16-(3-carbamimidamidopropyl)-9-[(4-hydroxyphenyl)methyl]-2,6,11,14,15,18-hexaoxo-12-(phenylmethyl)-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]methanamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs10.04O=C1N4C(C(=O)NC(C(=O)C(=O)NC(C(=O)NC(C=CC(=O)NCC1NC=O)Cc2ccc(O)cc2)Cc3ccccc3)CCCNC(=[N@H])N)CCC4
SMILES_CANONICALCACTVS3.341NC(=N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CNC(=O)\C=C\[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)C1=O)NC=O
SMILESCACTVS3.341NC(=N)NCCC[CH]1NC(=O)[CH]2CCCN2C(=O)[CH](CNC(=O)C=C[CH](Cc3ccc(O)cc3)NC(=O)[CH](Cc4ccccc4)NC(=O)C1=O)NC=O
SMILES_CANONICALOpenEye OEToolkits1.5.0c1ccc(cc1)C[C@@H]2C(=O)N[C@H](\C=C\C(=O)NC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O
SMILESOpenEye OEToolkits1.5.0c1ccc(cc1)CC2C(=O)NC(C=CC(=O)NCC(C(=O)N3CCCC3C(=O)NC(C(=O)C(=O)N2)CCCNC(=N)N)NC=O)Cc4ccc(cc4)O
InChIInChI1.03InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1
InChIKeyInChI1.03CDWXSPKJKIUEQF-BIXWYCRZSA-N
167327
PDB entries from 2020-08-05