BIADB: A Database for Benzylisoquinoline Alkaloids

Record No - 1 of 1
ID1745
NameCID10148913
Pubchem ID10148913
KEGG IDN/A
SourceN/A
TypeUnknown
FunctionUnknown
Drug Like PropertiesNo
Molecular Weight1574.57
Exact mass1573.641784
Molecular formulaC64H100N18O17PmS
XlogPN/A
Topological Polar Surface Area517
H-Bond Donor16
H-Bond Acceptor22
Rotational Bond Count42
IUPAC Name2-[4-[2-[[5-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(3H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentyl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;promethium
Structure
   
SDF file
MOL file
PDB file
Canonical SMILECC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)C(CC1=CN=CN1)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(C)NC(=O)C(CC2=CNC3=CC=CC=C32)NC(=O)C(CCC(=O)N)NC(=O)CCCCNC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O.[Pm]
Isomeric SMILEC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCCNC(=O)CN4CCN(CCN(CCN(CC4)CC(=O)O)CC(=O)O)CC(=O)O.[149Pm]
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