PRD_001181

GE23077

Created: 2013-10-14
Last modified:  2014-05-07

PRD_001181 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4MQ9.

Chemical Details

Formal Charge0
Atom Count105
Chiral Atom Count9
Bond Count105
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameGE23077
Systematic Name (OpenEye OEToolkits)(5R,8R,11R,14S,17R,21R)-14-[(1R,2S)-3-azanyl-1,2-bis(oxidanyl)-3-oxidanylidene-propyl]-8-(hydroxymethyl)-5-[(2-methylbut-2-enoylamino)methyl]-21-oxidanyl-17-[(1R)-1-oxidanylethyl]-3,6,9,12,15,18,22-heptakis(oxidanylidene)-11-propan-2-yl-1,4,7,10,13,16,19-heptazacyclodocosane-2-carboxylic acid
FormulaC31 H49 N9 O16
Molecular Weight803.771
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(N)C(O)C(O)C1C(=O)NC(C(=O)NCC(O)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)C)CO)CNC(=O)\C(=C/C)C)C(=O)O)C(O)C
SMILESCACTVS3.385CC=C(C)C(=O)NC[CH]1NC(=O)[CH](NC(=O)[CH](O)CNC(=O)[CH](NC(=O)[CH](NC(=O)[CH](NC(=O)[CH](CO)NC1=O)C(C)C)[CH](O)[CH](O)C(N)=O)[CH](C)O)C(O)=O
SMILESOpenEye OEToolkits1.7.6CC=C(C)C(=O)NCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(C(=O)NC(C(=O)N1)C(=O)O)O)C(C)O)C(C(C(=O)N)O)O)C(C)C)CO
Canonical SMILESCACTVS3.385 C\C=C(C)/C(=O)NC[C@H]1NC(=O)[C@@H](NC(=O)[C@H](O)CNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CO)NC1=O)C(C)C)[C@@H](O)[C@H](O)C(N)=O)[C@@H](C)O)C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC=C(C)C(=O)NC[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)NC[C@H](C(=O)NC(C(=O)N1)C(=O)O)O)[C@@H](C)O)[C@H]([C@@H](C(=O)N)O)O)C(C)C)CO
InChIInChI1.03 InChI=1S/C31H49N9O16/c1-6-11(4)23(47)33-7-13-24(48)36-14(9-41)25(49)37-16(10(2)3)28(52)39-18(20(44)21(45)22(32)46)29(53)38-17(12(5)42)27(51)34-8-15(43)26(50)40-19(31(55)56)30(54)35-13/h6,10,12-21,41-45H,7-9H2,1-5H3,(H2,32,46)(H,33,47)(H,34,51)(H,35,54)(H,36,48)(H,37,49)(H,38,53)(H,39,52)(H,40,50)(H,55,56)
InChIKeyInChI1.03 TYJKJQLKDPSIMY-UHFFFAOYSA-N