PRD_000110
Summary
| Name: | DLY-HGL-AGD-LHC-AGD-LHC-CUD-LYS |
| Formula: | C60 H81 N34 O15 |
| Fomular weight: | 1518.504 |
| Component type: | peptide-like |
| Polymer sequences: | DLY, HGL, AGD, LHC, AGD, LHC, CUD, LYS |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2S)-2-({3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-N-[(2S)-2-({3-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-N-[(2S)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-(D-lysylamino)butanoyl]-D-alanyl}amino)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoyl]-D-alanyl}amino)-4-(4-amino-2-oxopyrimidin-1(2H)-yl)butanoyl]-3-(4-amino-2-oxopyrimidin-1(2H)-yl)-D-alanyl-6-ammonionorleucine |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-2-[[(2S)-2-[[(2R)-3-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-2-[[(2S)-4-(2-azanyl-6-oxidanylidene-1H-purin-9-yl)-2-[[(2R)-2,6-bis(azanyl)hexanoyl]amino]butanoyl]amino]propanoyl]amino]-4-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)butanoyl]amino]propanoyl]amino]-4-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)butanoyl]amino]-3-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)propanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C9NC(=Nc1c9ncn1CC(NC(=O)C(NC(=O)C(N)CCCCN)CCn3cnc2C(=O)NC(=Nc23)N)C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCC[NH3+])CN4C=CC(=NC4=O)N)CCN5C=CC(=NC5=O)N)Cn6c7N=C(N)NC(=O)c7nc6)CCN8C=CC(=NC8=O)N)N |
| InChI | InChI | 1.03 | InChI=1S/C60H80N34O15/c61-13-3-1-5-27(63)44(95)73-28(9-17-92-24-70-38-41(92)83-55(67)86-51(38)102)45(96)78-33(22-93-25-71-39-42(93)84-56(68)87-52(39)103)48(99)75-30(8-16-90-19-11-36(65)81-59(90)108)47(98)79-34(23-94-26-72-40-43(94)85-57(69)88-53(40)104)49(100)74-29(7-15-89-18-10-35(64)80-58(89)107)46(97)77-32(21-91-20-12-37(66)82-60(91)109)50(101)76-31(54(105)106)6-2-4-14-62/h10-12,18-20,24-34H,1-9,13-17,21-23,61-63H2,(H,73,95)(H,74,100)(H,75,99)(H,76,101)(H,77,97)(H,78,96)(H,79,98)(H,105,106)(H2,64,80,107)(H2,65,81,108)(H2,66,82,109)(H3,67,83,86,102)(H3,68,84,87,103)(H3,69,85,88,104)/p+1/t27-,28+,29+,30+,31?,32-,33-,34-/m1/s1 |
| InChIKey | InChI | 1.03 | PAQHXTBDWJMJHJ-RFUXIVFXSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | NCCCC[C@@H](N)C(=O)N[C@@H](CCn1cnc2C(=O)NC(=Nc12)N)C(=O)N[C@H](Cn3cnc4C(=O)NC(=Nc34)N)C(=O)N[C@@H](CCN5C=CC(=NC5=O)N)C(=O)N[C@H](Cn6cnc7C(=O)NC(=Nc67)N)C(=O)N[C@@H](CCN8C=CC(=NC8=O)N)C(=O)N[C@H](CN9C=CC(=NC9=O)N)C(=O)NC(CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.370 | NCCCC[CH](N)C(=O)N[CH](CCn1cnc2C(=O)NC(=Nc12)N)C(=O)N[CH](Cn3cnc4C(=O)NC(=Nc34)N)C(=O)N[CH](CCN5C=CC(=NC5=O)N)C(=O)N[CH](Cn6cnc7C(=O)NC(=Nc67)N)C(=O)N[CH](CCN8C=CC(=NC8=O)N)C(=O)N[CH](CN9C=CC(=NC9=O)N)C(=O)NC(CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CC[C@@H](C(=O)N[C@H](Cn3cnc4c3N=C(NC4=O)N)C(=O)N[C@@H](CCN5C=CC(=NC5=O)N)C(=O)N[C@H](Cn6cnc7c6N=C(NC7=O)N)C(=O)N[C@@H](CCN8C=CC(=NC8=O)N)C(=O)N[C@H](CN9C=CC(=NC9=O)N)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)NC(=O)[C@@H](CCCCN)N)N=C(NC2=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1nc2c(n1CCC(C(=O)NC(Cn3cnc4c3N=C(NC4=O)N)C(=O)NC(CCN5C=CC(=NC5=O)N)C(=O)NC(Cn6cnc7c6N=C(NC7=O)N)C(=O)NC(CCN8C=CC(=NC8=O)N)C(=O)NC(CN9C=CC(=NC9=O)N)C(=O)NC(CCCC[NH3+])C(=O)O)NC(=O)C(CCCCN)N)N=C(NC2=O)N |
