PRD_000220
Summary
| Name: | FEGLYMYCIN |
| Formula: | C95 H97 N13 O30 |
| Fomular weight: | 1900.856 |
| Component type: | peptide-like |
| Polymer sequences: | GHP, D3P, VAL, D3P, D4P, D3P, D4P, D3P, VAL, D3P, D4P, PHE, ASP |
| Non-polymer components: | |
| BIRD class: | Antimicrobial, Antiretroviral |
| Represented as: | polymer |
| Compound Details: | THE FEGLYMYCIN IS A A LINEAR TRIDECAMER PEPTIDE HERE, FEGLYMYCIN IS REPRESENTED BY THE SEQUENCE (SEQRES) |
| Description: | FEGLYMYCIN IS A LINEAR HELICAL TRIDECAMER PEPTIDE |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-{[(2S)-2-({N-[(2S,5S,8S,11S,14S)-14-({N-[(2S)-2-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-2-(3,5-dihydroxyphenyl)acetyl]-L-valyl}amino)-2,8,14-tris(3,5-dihydroxyphenyl)-5,11-bis(4-hydroxyphenyl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecan-1-oyl]-L-valyl}amino)-2-(3,5-dihydroxyphenyl)acetyl]amino}-2-(4-hydroxyphenyl)acetyl]-L-phenylalanyl-L-aspartic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-azanyl-2-(4-hydroxyphenyl)ethanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoyl]amino]-3-methyl-butanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoyl]amino]-3-methyl-butanoyl]amino]-2-[3,5-bis(oxidanyl)phenyl]ethanoyl]amino]-2-(4-hydroxyphenyl)ethanoyl]amino]-3-phenyl-propanoyl]amino]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(c1cc(O)cc(O)c1)C(=O)NC(c2ccc(O)cc2)C(=O)NC(c3cc(O)cc(O)c3)C(=O)NC(c4ccc(O)cc4)C(=O)NC(c5cc(O)cc(O)c5)C(=O)NC(C(=O)NC(c6cc(O)cc(O)c6)C(=O)NC(c7ccc(O)cc7)C(=O)NC(C(=O)NC(C(=O)O)CC(=O)O)Cc8ccccc8)C(C)C)C(C)C)C(c9cc(O)cc(O)c9)NC(=O)C(c%10ccc(O)cc%10)N |
| InChI | InChI | 1.03 | InChI=1S/C95H97N13O30/c1-43(2)73(99-90(132)78(50-27-59(113)37-60(114)28-50)101-84(126)72(96)46-10-18-55(109)19-11-46)85(127)106-81(53-33-65(119)40-66(120)34-53)93(135)103-77(49-16-24-58(112)25-17-49)89(131)108-82(54-35-67(121)41-68(122)36-54)94(136)104-76(48-14-22-57(111)23-15-48)88(130)107-79(51-29-61(115)38-62(116)30-51)91(133)100-74(44(3)4)86(128)105-80(52-31-63(117)39-64(118)32-52)92(134)102-75(47-12-20-56(110)21-13-47)87(129)97-69(26-45-8-6-5-7-9-45)83(125)98-70(95(137)138)42-71(123)124/h5-25,27-41,43-44,69-70,72-82,109-122H,26,42,96H2,1-4H3,(H,97,129)(H,98,125)(H,99,132)(H,100,133)(H,101,126)(H,102,134)(H,103,135)(H,104,136)(H,105,128)(H,106,127)(H,107,130)(H,108,131)(H,123,124)(H,137,138)/t69?,70?,72?,73?,74?,75-,76?,77?,78?,79?,80?,81?,82?/m0/s1 |
| InChIKey | InChI | 1.03 | QJQKBRUTBCTBKE-ANQNNFCBSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)[C@H](NC(=O)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)c2cc(O)cc(O)c2)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@@H](CC(O)=O)C(O)=O)c4ccc(O)cc4)c5cc(O)cc(O)c5)c6cc(O)cc(O)c6)c7ccc(O)cc7)c8cc(O)cc(O)c8)c9ccc(O)cc9)c%10cc(O)cc(O)c%10 |
| SMILES | CACTVS | 3.370 | CC(C)[CH](NC(=O)[CH](NC(=O)[CH](N)c1ccc(O)cc1)c2cc(O)cc(O)c2)C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](C(C)C)C(=O)N[CH](C(=O)N[CH](C(=O)N[CH](Cc3ccccc3)C(=O)N[CH](CC(O)=O)C(O)=O)c4ccc(O)cc4)c5cc(O)cc(O)c5)c6cc(O)cc(O)c6)c7ccc(O)cc7)c8cc(O)cc(O)c8)c9ccc(O)cc9)c%10cc(O)cc(O)c%10 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)[C@@H](C(=O)N[C@H](c1cc(cc(c1)O)O)C(=O)N[C@@H](c2ccc(cc2)O)C(=O)N[C@H](c3cc(cc(c3)O)O)C(=O)N[C@@H](c4ccc(cc4)O)C(=O)N[C@H](c5cc(cc(c5)O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](c6cc(cc(c6)O)O)C(=O)N[C@@H](c7ccc(cc7)O)C(=O)N[C@@H](Cc8ccccc8)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@@H](c9cc(cc(c9)O)O)NC(=O)[C@@H](c1ccc(cc1)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)C(C(=O)NC(c1cc(cc(c1)O)O)C(=O)NC(c2ccc(cc2)O)C(=O)NC(c3cc(cc(c3)O)O)C(=O)NC(c4ccc(cc4)O)C(=O)NC(c5cc(cc(c5)O)O)C(=O)NC(C(C)C)C(=O)NC(c6cc(cc(c6)O)O)C(=O)NC(c7ccc(cc7)O)C(=O)NC(Cc8ccccc8)C(=O)NC(CC(=O)O)C(=O)O)NC(=O)C(c9cc(cc(c9)O)O)NC(=O)C(c1ccc(cc1)O)N |
