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LIZ : Summary
Code
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LIZ
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One-letter code
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X
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Molecule name
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N-{(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl}-N-{(2R)-2-[bis(carboxymethyl)amino]-3-[4-({[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]carbamothioyl}amino)phenyl]propyl}glycine
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Systematic names
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Formula
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C30 H45 N5 O13 S
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Formal charge
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0
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Molecular weight
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715.769 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
10.04 |
S=C(NC(CO)(CO)CO)Nc1ccc(cc1)CC(N(CC(=O)O)CC(=O)O)CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O |
SMILES
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CACTVS |
3.341 |
OCC(CO)(CO)NC(=S)Nc1ccc(C[CH](CN(CC(O)=O)[CH]2CCCC[CH]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1CC(CN(CC(=O)O)C2CCCCC2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO |
Canonical SMILES
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CACTVS |
3.341 |
OCC(CO)(CO)NC(=S)Nc1ccc(C[C@H](CN(CC(O)=O)[C@H]2CCCC[C@@H]2N(CC(O)=O)CC(O)=O)N(CC(O)=O)CC(O)=O)cc1 |
Canonical SMILES
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OpenEye OEToolkits |
1.5.0 |
c1cc(ccc1C[C@H](C[N@](CC(=O)O)[C@H]2CCCC[C@@H]2N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O)NC(=S)NC(CO)(CO)CO |
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IUPAC InChI | InChI=1S/C30H45N5O13S/c36-16-30(17-37,18-38)32-29(49)31-20-7-5-19(6-8-20)9-21(33(11-24(39)40)12-25(41)42)10-34(13-26(43)44)22-3-1-2-4-23(22)35(14-27(45)46)15-28(47)48/h5-8,21-23,36-38H,1-4,9-18H2,(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)(H2,31,32,49)/t21-,22+,23+/m1/s1 |
IUPAC InChI key | ZDJITWBUQUCYMP-VJBWXMMDSA-N |
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wwPDB Information |
Atom count
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94 (49 without Hydrogen)
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Polymer type
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Bound ligand
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Type description
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NON-POLYMER
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Type code
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HETAIN
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Is modified
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No
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Standard parent
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Not Assigned
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Defined at
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2008-07-27
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Last modified at
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2011-06-04
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Status
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Released
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Obsoleted
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Not Assigned
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