PRD_000107
Summary
| Name: | H-(L-TYR-D-TYR)4-LYS-OH |
| Formula: | C78 H87 N10 O18 |
| Fomular weight: | 1452.582 |
| Component type: | peptide-like |
| Polymer sequences: | TYR, DTY, TYR, DTY, TYR, DTY, TYR, DTY, LYS |
| Non-polymer components: | |
| BIRD class: | Antibiotic |
| Represented as: | polymer |
| Families: | FAM_000028 |
| Program | Version | Name |
| ACDLabs | 12.01 | L-tyrosyl-D-tyrosyl-L-tyrosyl-D-tyrosyl-L-tyrosyl-D-tyrosyl-L-tyrosyl-D-tyrosyl-6-ammonio-L-norleucine |
| OpenEye OEToolkits | 1.7.6 | [(5S)-5-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-oxidanyl-6-oxidanylidene-hexyl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)CCCC[NH3+])Cc1ccc(O)cc1)Cc2ccc(O)cc2)Cc3ccc(O)cc3)Cc4ccc(O)cc4)Cc5ccc(O)cc5)Cc6ccc(O)cc6)Cc7ccc(O)cc7)C(N)Cc8ccc(O)cc8 |
| InChI | InChI | 1.03 | InChI=1S/C78H86N10O18/c79-36-2-1-3-62(78(105)106)81-71(98)64(39-47-8-24-55(91)25-9-47)83-73(100)66(41-49-12-28-57(93)29-13-49)85-75(102)68(43-51-16-32-59(95)33-17-51)87-77(104)69(44-52-18-34-60(96)35-19-52)88-76(103)67(42-50-14-30-58(94)31-15-50)86-74(101)65(40-48-10-26-56(92)27-11-48)84-72(99)63(38-46-6-22-54(90)23-7-46)82-70(97)61(80)37-45-4-20-53(89)21-5-45/h4-35,61-69,89-96H,1-3,36-44,79-80H2,(H,81,98)(H,82,97)(H,83,100)(H,84,99)(H,85,102)(H,86,101)(H,87,104)(H,88,103)(H,105,106)/p+1/t61-,62?,63+,64+,65+,66+,67+,68+,69+/m0/s1 |
| InChIKey | InChI | 1.03 | VGTIEWGMUJHBCZ-VLZVOXJNSA-O |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@@H](Cc5ccc(O)cc5)C(=O)N[C@H](Cc6ccc(O)cc6)C(=O)N[C@@H](Cc7ccc(O)cc7)C(=O)N[C@H](Cc8ccc(O)cc8)C(=O)N[C@@H](CCCC[NH3+])C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccc(O)cc1)C(=O)N[CH](Cc2ccc(O)cc2)C(=O)N[CH](Cc3ccc(O)cc3)C(=O)N[CH](Cc4ccc(O)cc4)C(=O)N[CH](Cc5ccc(O)cc5)C(=O)N[CH](Cc6ccc(O)cc6)C(=O)N[CH](Cc7ccc(O)cc7)C(=O)N[CH](Cc8ccc(O)cc8)C(=O)N[CH](CCCC[NH3+])C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1C[C@@H](C(=O)N[C@H](Cc2ccc(cc2)O)C(=O)N[C@@H](Cc3ccc(cc3)O)C(=O)N[C@H](Cc4ccc(cc4)O)C(=O)N[C@@H](Cc5ccc(cc5)O)C(=O)N[C@H](Cc6ccc(cc6)O)C(=O)N[C@@H](Cc7ccc(cc7)O)C(=O)N[C@H](Cc8ccc(cc8)O)C(=O)N[C@@H](CCCC[NH3+])C(=O)O)N)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1cc(ccc1CC(C(=O)NC(Cc2ccc(cc2)O)C(=O)NC(Cc3ccc(cc3)O)C(=O)NC(Cc4ccc(cc4)O)C(=O)NC(Cc5ccc(cc5)O)C(=O)NC(Cc6ccc(cc6)O)C(=O)NC(Cc7ccc(cc7)O)C(=O)NC(Cc8ccc(cc8)O)C(=O)NC(CCCC[NH3+])C(=O)O)N)O |
