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1G5 : Summary
Code
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1G5
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One-letter code
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X
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Molecule name
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HMB-Val-Ser-Phe(4-NH2CH2)-methyl vinyl sulfone, bound form
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Systematic names
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Formula
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C28 H40 N4 O7 S
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Formal charge
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0
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Molecular weight
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576.705 Da
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SMILES
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Type | Program | Version | Descriptor |
SMILES
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ACDLabs |
12.01 |
O=S(=O)(C)CCC(NC(=O)C(NC(=O)C(NC(=O)c1cccc(O)c1C)C(C)C)CO)Cc2ccc(cc2)CN |
SMILES
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CACTVS |
3.370 |
CC(C)[CH](NC(=O)c1cccc(O)c1C)C(=O)N[CH](CO)C(=O)N[CH](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(cccc1O)C(=O)NC(C(C)C)C(=O)NC(CO)C(=O)NC(CCS(=O)(=O)C)Cc2ccc(cc2)CN |
Canonical SMILES
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CACTVS |
3.370 |
CC(C)[C@H](NC(=O)c1cccc(O)c1C)C(=O)N[C@@H](CO)C(=O)N[C@H](CC[S](C)(=O)=O)Cc2ccc(CN)cc2 |
Canonical SMILES
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OpenEye OEToolkits |
1.7.6 |
Cc1c(cccc1O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](CCS(=O)(=O)C)Cc2ccc(cc2)CN |
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IUPAC InChI | InChI=1S/C28H40N4O7S/c1-17(2)25(32-26(35)22-6-5-7-24(34)18(22)3)28(37)31-23(16-33)27(36)30-21(12-13-40(4,38)39)14-19-8-10-20(15-29)11-9-19/h5-11,17,21,23,25,33-34H,12-16,29H2,1-4H3,(H,30,36)(H,31,37)(H,32,35)/t21-,23+,25+/m1/s1 |
IUPAC InChI key | OCEOTFNCOHQGQA-VTZPFEBOSA-N |
Has sub-components |
1G3
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wwPDB Information |
Atom count
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80 (40 without Hydrogen)
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Polymer type
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Amino Acid
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Type description
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peptide-like
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Type code
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ATOMP
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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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2013-01-22
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Last modified at
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2013-01-25
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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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