Structural Complex
Chemical ID: A1J8S
IUPAC Name: (2~{S})-2-azanyl-6-[[(~{E})-4-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoylamino]but-2-enoyl]amino]hexanoic acid
Formal Charge: 0
Type: non-polymer
Physiochemical Descriptor:
Formula: C12 H21 N6 O4
Molecular weight: 313.333
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 (2~{S})-2-azanyl-6-[[(~{E})-4-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethanoylamino]but-2-enoyl]amino]hexanoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C12H21N6O4/c13-9(12(21)22)4-1-2-6-15-10(19)5-3-7-16-11(20)8-17-18-14/h3,5,9,14H,1-2,4,6-8,13H2,(H,15,19)(H,16,20)(H,21,22)/b5-3+/t9-/m0/s1
InChIKey InChI 1.06 SZINXFVKOLTVNU-SGRBOOSSSA-N
SMILES_CANONICAL CACTVS 3.385 N[C@@H](CCCCNC(=O)/C=C/CNC(=O)CN=[N]=N)C(O)=O
SMILES CACTVS 3.385 N[CH](CCCCNC(=O)C=CCNC(=O)CN=[N]=N)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 C(CCNC(=O)/C=C/CNC(=O)CN=[N]=N)C[C@@H](C(=O)O)N
SMILES OpenEye OEToolkits 2.0.7 C(CCNC(=O)C=CCNC(=O)CN=[N]=N)CC(C(=O)O)N
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