PRD_001070

Bacitracin A1

Created: 2013-05-22
Last modified:  2013-08-14

PRD_001070 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4K7T.

Chemical Details

Formal Charge0
Atom Count206
Chiral Atom Count15
Bond Count209
Aromatic Bond Count11
Toggle HydrogenToggle Labels

Chemical Component Summary

NameBacitracin A1
Systematic Name (OpenEye OEToolkits)(4R)-4-[[(2S)-2-[[(4R)-2-[(1S,2S)-1-azanyl-2-methyl-butyl]-4,5-dihydro-3H-1,3-thiazol-4-yl]carbonylamino]-4-methyl-pentanoyl]amino]-5-[[(2S,3S)-1-[[(3S,6R,9S,12R,15S,18R,21S)-3-(2-azanyl-2-oxidanylidene-ethyl)-18-(3-azanylpropyl)-15-[(2S)-butan-2-yl]-6-(2-hydroxy-2-oxoethyl)-9-(1H-imidazol-3-ium-4-ylmethyl)-2,5,8,11,14,17,20-heptakis(oxidanylidene)-12-(phenylmethyl)-4,7,10,13,16,19-hexaza-1-azoniacyclopentacos-21-yl]amino]-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-5-oxidanylidene-pentanoic acid
FormulaC66 H106 N17 O16 S
Molecular Weight1,425.717
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C(O)CC2NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C1NC(SC1)C(N)C(C)CC)CC(C)C)CCC(=O)O)C(C)CC)CCCC[NH2+]C(=O)C(NC2=O)CC(=O)N)CCCN)C(CC)C)Cc3ccccc3)Cc4[nH+]cnc4
SMILESCACTVS3.370CC[CH](C)[CH](N)[C]1N[CH](CS1)C(=O)N[CH](CC(C)C)C(=O)N[CH](CCC(O)=O)C(=O)N[CH]([CH](C)CC)C(=O)N[CH]2CCCC[NH2+]C(=O)[CH](CC(N)=O)NC(=O)[CH](CC(O)=O)NC(=O)[CH](Cc3c[nH]c[nH+]3)NC(=O)[CH](Cc4ccccc4)NC(=O)[CH](NC(=O)[CH](CCCN)NC2=O)[CH](C)CC
SMILESOpenEye OEToolkits1.7.6CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)[NH2+]CCCCC(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)C2CS[C](N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)Cc3c[nH]c[nH+]3)Cc4ccccc4
Canonical SMILESCACTVS3.370 CC[C@H](C)[C@H](N)[C]1N[C@@H](CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@H]2CCCC[NH2+]C(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3c[nH]c[nH+]3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC
Canonical SMILESOpenEye OEToolkits1.7.6 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)[NH2+]CCCC[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)[C@@H]2CS[C](N2)[C@H]([C@@H](C)CC)N)CC(=O)N)CC(=O)O)Cc3c[nH]c[nH+]3)Cc4ccccc4
InChIInChI1.03 InChI=1S/C66H105N17O16S/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/h12-14,18-19,31,33-37,40-48,52-54,66,81H,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)/p+2/t35-,36-,37-,40-,41+,42+,43-,44+,45-,46-,47+,48-,52-,53-,54-,66?/m0/s1
InChIKeyInChI1.03 PDIMUPIHARQWSO-WMIXOUNKSA-P