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3DMET: B05133 |
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Universal description |
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| Entry | B05133 |
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| Name | Undecaprenyl-diphospho-N-acetylmuramoyl-L-alanyl-D-glutamyl-meso- 2,6-diaminopimeloyl-D-alanyl-D-alanine |
| Formula | C87H143N7O23P2 |
| Weight | 1715.9711 |
| Canonical SMILES | C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@@H](CCC[C@H](N)C(=O)O)NC(=O)[C@@H](CCC(=O)O)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=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)[C@@H]1NC(=O)C)C(=O)O |
| InChI | 1/C87H143N7O23P2/c1-56(2)29-18-30-57(3)31-19-32-58(4)33-20-34-59(5)35-21-36-60(6)37-22-38-61(7)39-23-40-62(8)41-24-42-63(9)43-25-44-64(10)45-26-46-65(11)47-27-48-66(12)53-54-113-118(109,110)117-119(111,112)116-87-77(92-71(17)96)79(78(99)75(55-95)115-87)114-70(16)82(102)89-68(14)81(101)93-74(51-52-76(97)98)84(104)94-73(50-28-49-72(88)86(107)108)83(103)90-67(13)80(100)91-69(15)85(105)106/h29,31,33,35,37,39,41,43,45,47,53,67-70,72-75,77-79,87,95,99H,18-28,30,32,34,36,38,40,42,44,46,48-52,54-55,88H2,1-17H3,(H,89,102)(H,90,103)(H,91,100)(H,92,96)(H,93,101)(H,94,104)(H,97,98)(H,105,106)(H,107,108)(H,109,110)(H,111,112)/b57-31+,58-33+,59-35+,60-37+,61-39+,62-41+,63-43+,64-45+,65-47+,66-53+/t67-,68+,69-,70?,72+,73-,74-,75-,77-,78-,79-,87u/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:C05897. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 1717.074964 |
| LogP(o/w) | 0.65727 |
| SlogP | 11.6996 |
| LogS | -21.63324 |
| SMR | 46.00772 |
| TPSA (A2) | 473.73 |
| Number of rings | 1 |
| Number of atoms | 262 |
| Chiral atoms | 14 |
| H-bond acceptor | 23 |
| H-bond donor | 19 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 119 |
| Number of bonds | 262 |
| Single bonds | 242 |
| Rotatable single bonds | 60 |
| Double bonds | 20 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 1727.375 |
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| ASA (A2) | 2837.236173 |
| VSA (A2) | 1993.155465 |
| Density | 0.9940371759 |
| Diameter | 70 |
| Dipole (debye) | 2.00043463 |
| Globularity | 0.02566057759 |
| Potential energy (kcal/mol) | 65.25884387 |
| angle bend energy | 51.50802008 |
| electrostatic energy | -88.48136392 |
| non-bond energy | 55.60170961 |
| out-of-plane energy | 0.1584630385 |
| solvation energy | 76.26445053 |
| bond stretch-bend energy | -0.7577715304 |
| torsion energy | -64.14048138 |
| Van del Waals energy | 144.0830735 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |