PRD_000970

Synthetic peptide LR

Created: 2012-09-11
Last modified:  2013-07-24

PRD_000970 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3N5E.

Chemical Details

Formal Charge0
Atom Count142
Chiral Atom Count8
Bond Count142
Aromatic Bond Count6
Toggle HydrogenToggle Labels

Chemical Component Summary

NameSynthetic peptide LR
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-4-[[(2S)-5-azanyl-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-azanyl-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-sulfanyl-propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-4-methyl-pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxidanylidene-pentanoyl]amino]-5-oxidanyl-5-oxidanylidene-pentyl]amino]methylidene]azanium
FormulaC43 H72 N13 O13 S
Molecular Weight1,011.176
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)CC(C)C)CO)CS)CCC(=O)N)CC(C)C)Cc1ccc(O)cc1)CCC(=O)N)CCCNC(=[NH2+])/N
SMILESCACTVS3.370CC(C)C[CH](N)C(=O)N[CH](CO)C(=O)N[CH](CS)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CC(C)C)C(=O)N[CH](Cc1ccc(O)cc1)C(=O)N[CH](CCC(N)=O)C(=O)N[CH](CCCNC(N)=[NH2+])C(O)=O
SMILESOpenEye OEToolkits1.7.6CC(C)CC(C(=O)NC(CO)C(=O)NC(CS)C(=O)NC(CCC(=O)N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(cc1)O)C(=O)NC(CCC(=O)N)C(=O)NC(CCCNC(=[NH2+])N)C(=O)O)N
Canonical SMILESCACTVS3.370 CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(O)=O
Canonical SMILESOpenEye OEToolkits1.7.6 CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)O)N
InChIInChI1.03 InChI=1S/C43H71N13O13S/c1-21(2)16-25(44)35(61)55-31(19-57)40(66)56-32(20-70)41(67)51-27(12-14-34(46)60)37(63)53-29(17-22(3)4)38(64)54-30(18-23-7-9-24(58)10-8-23)39(65)50-26(11-13-33(45)59)36(62)52-28(42(68)69)6-5-15-49-43(47)48/h7-10,21-22,25-32,57-58,70H,5-6,11-20,44H2,1-4H3,(H2,45,59)(H2,46,60)(H,50,65)(H,51,67)(H,52,62)(H,53,63)(H,54,64)(H,55,61)(H,56,66)(H,68,69)(H4,47,48,49)/p+1/t25-,26+,27-,28-,29-,30-,31+,32+/m1/s1
InChIKeyInChI1.03 SWZUPEQPZWJDHL-UXFZOBANSA-O