Compound Summary
MLS002695992
Compound Information
MLS002695992
Compound Name: | MLS002695992 |
Compound CID: | 6714010 |
Synonyms: | MLS002695992 SMR001562136 Bacitracin (Zinc) Prestwick1_000919 Prestwick2_000919 More... |
Iupac Name: | (4R)-4-[[(2S)-2-[[2-(1-amino-2-methylbutyl)-4,5-dihydro-1,3-thiazole-4-carbonyl]amino]-4-methylpentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-amino-2-oxoethyl)-18-(3-aminopropyl)-12-benzyl-15-[(2S)-butan-2-yl]-6-(carboxymethyl)-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclopentacos-21-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid |
InChI: | InChI=1S/C66H103N17O16S/c1-9-35(6)52(69)66-81-48(32-100-66)63(97)76-43(26-34(4)5)59(93)74-42(22-23-50(85)86)58(92)83-53(36(7)10-2)64(98)75-40-20-15-16-25-71-55(89)46(29-49(68)84)78-62(96)47(30-51(87)88)79-61(95)45(28-39-31-70-33-72-39)77-60(94)44(27-38-18-13-12-14-19-38)80-65(99)54(37(8)11-3)82-57(91)41(21-17-24-67)73-56(40)90/h12-14,18-19,31,33-37,40-48,52-54H,9-11,15-17,20-30,32,67,69H2,1-8H3,(H2,68,84)(H,70,72)(H,71,89)(H,73,90)(H,74,93)(H,75,98)(H,76,97)(H,77,94)(H,78,96)(H,79,95)(H,80,99)(H,82,91)(H,83,92)(H,85,86)(H,87,88)/t35?,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48?,52?,53-,54-/m0/s1 |
InChIKey: | CLKOFPXJLQSYAH-RNHDWVCBSA-N |
Canonical Smiles: | CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4 |
Isomeric Smiles: | CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)NCCCC[C@@H](C(=O)N[C@@H](C(=O)N1)CCCN)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4 |
Molecular Weight: | 1422.7 |
Molecular Formula: | C66H103N17O16S |
Compound Structure
2D Structure:
3D Structure:
Computed Properties
MLS002695992
Molecular Weight: | 1422.7 |
Molecular Formula: | C66H103N17O16S |
Hydrogen Bond Donor Count: | 17 |
Hydrogen Bond Acceptor Count: | 21 |
Rotatable Bond Count: | 31 |
Heavy Atom Count: | 100 |
Complexity: | 2850 |
Synonyms
MLS002695992
| MLS002695992 | MLS002695992 |
|---|---|
MLS002695992 |
SMR001562136 |
Bacitracin (Zinc) |
Prestwick1_000919 |
Prestwick2_000919 |
Prestwick3_000919 |
BSPBio_000798 |
SPBio_002987 |
BPBio1_000878 |
CHEMBL1868381 |
BDBM83715 |
CHEBI:94347 |
cid_6714010 |
HMS1570H20 |
HMS2097H20 |
HMS3714H20 |
CCG-220919 |
NCGC00094594-08 |
NCGC00094594-12 |
NCGC00094594-13 |
NCGC00094594-14 |
AB00513964 |
Bacitracin, from Bacillus licheniformis, >=50,000 U/g |
Bacitracin, United States Pharmacopeia (USP) Reference Standard |
Bacitracin, from Bacillus licheniformis, >=60000 U/g (Potency) |
Bacitracin, Pharmaceutical Secondary Standard; Certified Reference Material |
Experimental Data
MLS002695992
| Species | Dose | Unit | Control(Avg days) | Treatment(Avg days) | Avg/Med Lifespan Change(%) | Control(Max days) | Treatment(Max days) | Max Lifespan Change(%) | Significant | Strain | Gender | PubMed | Avg/Med Lifespan Change tab |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Caenorhabditis elegans | 1.000000000000000 | % | 21.310000000000000 | 33.780000000000000 | 0.590000000000000 | 27.000000000000000 | 47.000000000000000 | 0.740000000000000 | S | N2 | 22114686 | Active |
Experimental Data Visualization
MLS002695992
Statistics Data
MLS002695992
| Species | Avg/Med Lifespan Change(%) | Max Lifespan Change(%) | Count Reference | Count Data point |
|---|---|---|---|---|
| Caenorhabditis elegans | 0.590000000000000 | 0.740000000000000 | 1 | 1 |
Statistics Data Visualization
MLS002695992
