BIRD-PRD_001006: [Aba5,7,12,14]BTD-2

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_001006
• Status: Status: REF ONLY
• Name: [Aba5,7,12,14]BTD-2

BIRD information

• Type: Cyclic peptide / Antimicrobial
• Downloads: Molecular definition / Chemical definition / Family definition

Annotation

• Structure: ribosomally synthesized cyclic peptides / Info source: PubMed: 23430740
• Application: antimicrobial agents and scaffolds for peptide drugs / Info source: PubMed: 23430740

Family

Theta Defensin

[Aba5,14]BTD-2 / [Aba3,16]BTD-2 / [Aba3,7,12,16]BTD-2 / [Aba5,7,12,14]BTD-2 / [Aba3,5,7,12,14,16]BTD-2

Chemical information

Composition

Formula: C₈₂H₁₅₆N₃₆O₁₈S₂ / Formula weight: 1998.476

• Others: Type: peptide-like

History

• External links: UniChem / ChemSpider / Wikipedia search / Google search

Details

SMILES

• CACTVS 3.370: CC[CH]1NC(=O)[CH](NC(=O)CNC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH](CC)NC(=O)[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCNC(N)=[NH2+])NC1=O)C(C)C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[CH](C(C)C)C(=O)N2)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CCC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC2=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C

SMILES CANONICAL

• CACTVS 3.370: CC[C@@H]1NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](CC)NC(=O)[C@@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC)NC(=O)[C@H](CCCNC(N)=[NH2+])NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N2)C(C)C)C(C)C
• OpenEye OEToolkits 1.7.6: CC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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]2CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCCNC(=[NH2+])N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)CCCNC(=[NH2+])N)CC)C(C)C)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)CC)C(C)C

InChI

• InChI 1.03: InChI=1S/C82H150N36O18S2/c1-13-43-63(123)109-49(25-19-31-97-79(87)88)67(127)103-46(16-4)66(126)118-60(42(11)12)76(136)114-54-38-138-137-37-53(113-74(134)58(40(7)8)116-56(120)36-102-62(122)48(24-18-30-96-78(85)86)108-70(130)52(112-72(54)132)28-22-34-100-82(93)94)71(131)111-50(26-20-32-98-80(89)90)68(128)104-45(15-3)65(125)117-59(41(9)10)75(135)106-44(14-2)64(124)110-51(27-21-33-99-81(91)92)69(129)107-47(23-17-29-95-77(83)84)61(121)101-35-55(119)115-57(39(5)6)73(133)105-43/h39-54,57-60H,13-38H2,1-12H3,(H,101,121)(H,102,122)(H,103,127)(H,104,128)(H,105,133)(H,106,135)(H,107,129)(H,108,130)(H,109,123)(H,110,124)(H,111,131)(H,112,132)(H,113,134)(H,114,136)(H,115,119)(H,116,120)(H,117,125)(H,118,126)(H4,83,84,95)(H4,85,86,96)(H4,87,88,97)(H4,89,90,98)(H4,91,92,99)(H4,93,94,100)/p+6/t43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,57-,58-,59-,60-/m0/s1

InChIKey

• InChI 1.03: SDTJTJPGVGIVSR-SOXCGREGSA-T

SYSTEMATIC NAME

• OpenEye OEToolkits 1.7.6: [azanyl-[3-[(1R,4S,7S,10S,13S,16S,19S,25S,28S,31S,34S,37S,40R,43S,46S,52S)-4,16,19,31,43-pentakis[3-[[azaniumylidene(azanyl)methyl]amino]propyl]-7,13,28,34-tetraethyl-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53-octadecakis(oxidanylidene)-10,25,37,52-tetra(propan-2-yl)-56,57-dithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51,54-octadecazabicyclo[38.14.4]octapentacontan-46-yl]propylamino]methylidene]azanium #

PDB entries

Showing all 1 items

PDB-2m2s:
Solution structure of the antimicrobial peptide [Aba5,7,12,14]BTD-2