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3DMET: B04972 |
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Universal description |
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| Entry | B04972 |
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| Name | UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanyl- D-alanine; UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso-2,6-diaminopimeloyl-D- alanyl-D-alanine |
| Formula | C41H65N9O28P2 |
| Weight | 1193.3414 |
| Canonical SMILES | CC(NC(=O)[C@@H](C)NC(=O)[C@H](CCCC(N)C(=O)O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3ccc(=O)[nH]c3=O)[C@@H]1NC(=O)C)C(=O)O)C(=O)O |
| InChI | 1/C41H65N9O28P2/c1-15(32(58)45-17(3)37(62)63)44-35(61)21(8-6-7-20(42)38(64)65)47-25(53)10-9-22(39(66)67)48-33(59)16(2)43-34(60)18(4)74-31-27(46-19(5)52)40(76-23(13-51)29(31)56)77-80(71,72)78-79(69,70)73-14-24-28(55)30(57)36(75-24)50-12-11-26(54)49-41(50)68/h11-12,15-18,20-24,27-31,36,40,51,55-57H,6-10,13-14,42H2,1-5H3,(H,43,60)(H,44,61)(H,45,58)(H,46,52)(H,47,53)(H,48,59)(H,62,63)(H,64,65)(H,66,67)(H,69,70)(H,71,72)(H,49,54,68)/t15-,16+,17?,18?,20?,21+,22-,23-,24-,27-,28-,29-,30-,31-,36-,40?/m1/s1 |
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2D and 3D structures/descriptors |
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| 2D Structure of KEGG |
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 Link to COMPOUND:C04882. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 1193.953977 |
| LogP(o/w) | -11.24073 |
| SlogP | -9.0194 |
| LogS | -2.42126 |
| SMR | 25.59285 |
| TPSA (A2) | 572.83 |
| Number of rings | 3 |
| Number of atoms | 145 |
| Chiral atoms | 18 |
| H-bond acceptor | 28 |
| H-bond donor | 22 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 80 |
| Number of bonds | 147 |
| Single bonds | 135 |
| Rotatable single bonds | 31 |
| Double bonds | 12 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 973.75 |
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| ASA (A2) | 1626.281143 |
| VSA (A2) | 1125.279262 |
| Density | 1.226140157 |
| Diameter | 37 |
| Dipole (debye) | 4.139023084 |
| Globularity | 0.0559510966 |
| Potential energy (kcal/mol) | -21.34802532 |
| angle bend energy | 43.34723911 |
| electrostatic energy | -190.6833204 |
| non-bond energy | -94.79680925 |
| out-of-plane energy | 0.3123578963 |
| solvation energy | 50.31743668 |
| bond stretch-bend energy | 0.4333609247 |
| torsion energy | 15.39388738 |
| Van del Waals energy | 95.8865112 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |