Structural Complex
Chemical ID: PRD_001213
IUPAC Name: PK(NLE)DN(DVA) peptide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C30 H51 N8 O9
Molecular weight: 667.774
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 cyclo(L-alpha-aspartyl-L-asparaginyl-D-valyl-L-prolyl-6-ammonio-L-norleucyl-L-norleucyl)
OpenEye OEToolkits 1.7.6 4-[(3R,6S,9S,12S,15S,18S)-6-(2-azanyl-2-oxidanylidene-ethyl)-12-butyl-9-(2-hydroxy-2-oxoethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-3-propan-2-yl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-15-yl]butylazanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)CC1C(=O)NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(=O)NC(C(=O)N1)CCCC)CCCC[NH3+])CCC2)C(C)C)CC(=O)N
InChI InChI 1.03 InChI=1S/C30H50N8O9/c1-4-5-9-17-26(43)36-20(15-23(40)41)27(44)35-19(14-22(32)39)28(45)37-24(16(2)3)30(47)38-13-8-11-21(38)29(46)34-18(25(42)33-17)10-6-7-12-31/h16-21,24H,4-15,31H2,1-3H3,(H2,32,39)(H,33,42)(H,34,46)(H,35,44)(H,36,43)(H,37,45)(H,40,41)/p+1/t17-,18-,19-,20-,21-,24?/m0/s1
InChIKey InChI 1.03 BRTIMZNCUWOHGK-KBLDVUDSSA-O
SMILES_CANONICAL CACTVS 3.385 CCCC[C@@H]1NC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]2CCCN2C(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(O)=O)NC1=O)C(C)C
SMILES CACTVS 3.385 CCCC[CH]1NC(=O)[CH](CCCC[NH3+])NC(=O)[CH]2CCCN2C(=O)[CH](NC(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC1=O)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N1)CCCC[NH3+])C(C)C)CC(=O)N)CC(=O)O
SMILES OpenEye OEToolkits 1.7.6 CCCCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)N1)CCCC[NH3+])C(C)C)CC(=O)N)CC(=O)O
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