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3DMET: B05132 |
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Universal description |
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| Entry | B05132 |
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| Name | Undecaprenyl-diphospho-N-acetylmuramoyl-(N-acetylglucosamine)-L- alanyl-D-isoglutaminyl-L-lysyl-(glycyl)5-D-alanyl-D-alanine |
| Formula | C104H172N14O30P2 |
| Weight | 2159.1839 |
| Canonical SMILES | C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCCNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CN)NC(=O)C[C@H](N)CC(=O)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)O |
| InChI | 1/C104H172N14O30P2/c1-64(2)31-21-32-65(3)33-22-34-66(4)35-23-36-67(5)37-24-38-68(6)39-25-40-69(7)41-26-42-70(8)43-27-44-71(9)45-28-46-72(10)47-29-48-73(11)49-30-50-74(12)52-54-142-149(138,139)148-150(140,141)147-104-93(116-80(18)122)97(96(84(63-120)145-104)146-103-92(115-79(17)121)95(131)94(130)83(62-119)144-103)143-78(16)100(134)112-76(14)99(133)118-86(124)56-81(106)55-85(123)117-82(101(135)113-75(13)98(132)114-77(15)102(136)137)51-19-20-53-107-88(126)58-109-90(128)60-111-91(129)61-110-89(127)59-108-87(125)57-105/h31,33,35,37,39,41,43,45,47,49,52,75-78,81-84,92-97,103-104,119-120,130-131H,19-30,32,34,36,38,40,42,44,46,48,50-51,53-63,105-106H2,1-18H3,(H,107,126)(H,108,125)(H,109,128)(H,110,127)(H,111,129)(H,112,134)(H,113,135)(H,114,132)(H,115,121)(H,116,122)(H,117,123)(H,136,137)(H,138,139)(H,140,141)(H,118,124,133)/b65-33+,66-35+,67-37+,68-39+,69-41+,70-43+,71-45+,72-47+,73-49+,74-52+/t75-,76+,77-,78?,81+,82+,83-,84-,92-,93-,94-,95-,96-,97-,103+,104u/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:C05895. |
| 3D structure (visualized by Jmol) |
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2D descriptors
3D descriptors
| Formal charge | 0 |
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| Weight | 2160.535956 |
| LogP(o/w) | -4.07626 |
| SlogP | 5.1961 |
| LogS | -22.35293 |
| SMR | 56.43588 |
| TPSA (A2) | 675.74 |
| Number of rings | 2 |
| Number of atoms | 322 |
| Chiral atoms | 18 |
| H-bond acceptor | 31 |
| H-bond donor | 24 |
| Acidic atoms | 0 |
| Basic atoms | 0 |
| Aromatic atoms | 0 |
| Heavy atoms | 150 |
| Number of bonds | 323 |
| Single bonds | 298 |
| Rotatable single bonds | 72 |
| Double bonds | 25 |
| Triple bonds | 0 |
| Aromatic bonds | 0 |
| Volume (A3) | 2119.625 |
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| ASA (A2) | 3482.158522 |
| VSA (A2) | 2433.265887 |
| Density | 1.019301036 |
| Diameter | 85 |
| Dipole (debye) | 3.169305284 |
| Globularity | 0.05426764427 |
| Potential energy (kcal/mol) | 135.5749642 |
| angle bend energy | 68.82680869 |
| electrostatic energy | -119.0992031 |
| non-bond energy | 78.13955704 |
| out-of-plane energy | 0.4859902122 |
| solvation energy | 17.73909036 |
| bond stretch-bend energy | -0.5342399913 |
| torsion energy | -40.21129774 |
| Van del Waals energy | 197.2387602 |
Three-dimensionalizing operation
| converted by | CORINA |
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| confirmed by | InChI |
| judged as | Undefined chiral atoms |