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3DMET: B05131 |
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Universal description |
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| Entry | B05131 |
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| Name | Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-D-alanyl-D-alanine |
| Formula | C94H157N9O25P2 |
| Weight | 1874.0766 |
| Canonical SMILES | C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCC(NC(=O)[C@H](C)NC(=O)C(C)O[C@@H]1[C@@H](NC(=O)C)C(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)O[C@H](CO)[C@H]1O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(=O)C)C(=O)N)C(=O)O |
| InChI | 1/C94H157N9O25P2/c1-59(2)31-21-32-60(3)33-22-34-61(4)35-23-36-62(5)37-24-38-63(6)39-25-40-64(7)41-26-42-65(8)43-27-44-66(9)45-28-46-67(10)47-29-48-68(11)49-30-50-69(12)54-56-122-129(118,119)128-130(120,121)127-94-82(101-75(18)107)86(85(79(58-105)125-94)126-93-81(100-74(17)106)84(110)83(109)78(57-104)124-93)123-73(16)90(114)97-71(14)89(113)103-76(87(96)111)52-53-80(108)102-77(51-19-20-55-95)91(115)98-70(13)88(112)99-72(15)92(116)117/h31,33,35,37,39,41,43,45,47,49,54,70-73,76-79,81-86,93-94,104-105,109-110H,19-30,32,34,36,38,40,42,44,46,48,50-53,55-58,95H2,1-18H3,(H2,96,111)(H,97,114)(H,98,115)(H,99,112)(H,100,106)(H,101,107)(H,102,108)(H,103,113)(H,116,117)(H,118,119)(H,120,121)/b60-33+,61-35+,62-37+,63-39+,64-41+,65-43+,66-45+,67-47+,68-49+,69-54+/t70-,71+,72-,73?,76?,77+,78-,79-,81-,82-,83-,84-,85-,86-,93+,94u/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:C05894. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 1875.275961 |
| LogP(o/w) | 0.47874 |
| SlogP | 9.6151 |
| LogS | -22.00982 |
| SMR | 49.93103 |
| TPSA (A2) | 530.24 |
| Number of rings | 2 |
| Number of atoms | 287 |
| Chiral atoms | 18 |
| H-bond acceptor | 25 |
| H-bond donor | 19 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 130 |
| Number of bonds | 288 |
| Single bonds | 268 |
| Rotatable single bonds | 63 |
| Double bonds | 20 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 1881 |
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| ASA (A2) | 3022.624802 |
| VSA (A2) | 2159.511788 |
| Density | 0.9969569186 |
| Diameter | 72 |
| Dipole (debye) | 1.59860403 |
| Globularity | 0.02905063819 |
| Potential energy (kcal/mol) | 99.86973833 |
| angle bend energy | 56.94184869 |
| electrostatic energy | -96.58204891 |
| non-bond energy | 65.14536865 |
| out-of-plane energy | 0.4737030786 |
| solvation energy | 85.73883289 |
| bond stretch-bend energy | -0.8636658809 |
| torsion energy | -46.40394072 |
| Van del Waals energy | 161.7274176 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |