PRD_001129

Microcin C7 iso-ASN analog

Created: 2013-07-01
Last modified:  2013-07-01

PRD_001129 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3H9G.

Chemical Details

Formal Charge0
Atom Count103
Chiral Atom Count7
Bond Count102
Aromatic Bond Count0
Toggle HydrogenToggle Labels

Chemical Component Summary

NameMicrocin C7 iso-ASN analog
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-5-[[(2S,3R)-1-[[2-[[(2S)-4-azanyl-1-[[(2S)-1-[[(2S)-1-azanyl-4-oxidanyl-1,4-bis(oxidanylidene)butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1,4-bis(oxidanylidene)butan-2-yl]amino]-2-oxidanylidene-ethyl]amino]-3-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-[[(2S)-2-azanyl-4-methylsulfanyl-butanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC28 H51 N12 O11 S
Molecular Weight763.843
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)N)CC(=O)O)C)CC(=O)N)C(O)C)CCCNC(=[NH2+])\N)C(N)CCSC
SMILESCACTVS3.385CSCC[CH](N)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH]([CH](C)O)C(=O)NCC(=O)N[CH](CC(N)=O)C(=O)N[CH](C)C(=O)N[CH](CC(O)=O)C(N)=O
SMILESOpenEye OEToolkits1.7.6CC(C(C(=O)NCC(=O)NC(CC(=O)N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C(CCSC)N)O
Canonical SMILESCACTVS3.385 CSCC[C@H](N)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(N)=O
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCSC)N)O
InChIInChI1.03 InChI=1S/C28H50N12O11S/c1-12(23(47)39-16(22(31)46)10-20(44)45)36-26(50)17(9-18(30)42)37-19(43)11-35-27(51)21(13(2)41)40-25(49)15(5-4-7-34-28(32)33)38-24(48)14(29)6-8-52-3/h12-17,21,41H,4-11,29H2,1-3H3,(H2,30,42)(H2,31,46)(H,35,51)(H,36,50)(H,37,43)(H,38,48)(H,39,47)(H,40,49)(H,44,45)(H4,32,33,34)/p+1/t12-,13+,14-,15-,16+,17-,21+/m0/s1
InChIKeyInChI1.03 BNFKGRSSNOJISL-FJHXPREYSA-O