BIRD-PRD_000941: [Aba5,14]BTD-2

Basic information

• Entry: Database: Biologically Interesting Molecule Reference Dictionary (BIRD) / ID: PRD_000941
• Status: Status: REF ONLY
• Name: [Aba5,14]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: C₈₀H₁₅₀N₃₆O₁₈S₄ / Formula weight: 2032.537

• Others: Type: peptide-like

History

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

Details

SMILES

• CACTVS 3.370: CC[CH]1NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]2CSSC[CH](NC(=O)[CH](NC(=O)[CH](CC)NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]3CSSC[CH](NC(=O)[CH](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)N3)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
• OpenEye OEToolkits 1.7.6: CCC1C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC3CSSCC(C(=O)NC(C(=O)N1)CCCNC(=[NH2+])N)NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC3=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)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

SMILES CANONICAL

• CACTVS 3.370: CC[C@@H]1NC(=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+])NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@@H](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)N3)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
• OpenEye OEToolkits 1.7.6: CC[C@H]1C(=O)N[C@H](C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]3CSSC[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](NC3=O)CCCNC(=[NH2+])N)CCCNC(=[NH2+])N)C(C)C)C(C)C)CC)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

InChI

• InChI 1.03: InChI=1S/C80H144N36O18S4/c1-11-41-61(121)115-57(39(7)8)73(133)111-51-35-137-136-34-50(110-72(132)56(38(5)6)114-54(118)32-100-59(119)43(19-13-25-93-75(81)82)103-65(125)47(107-69(51)129)23-17-29-97-79(89)90)68(128)106-46(22-16-28-96-78(87)88)64(124)102-42(12-2)62(122)116-58(40(9)10)74(134)112-52-36-138-135-33-49(67(127)105-45(63(123)101-41)21-15-27-95-77(85)86)109-71(131)55(37(3)4)113-53(117)31-99-60(120)44(20-14-26-94-76(83)84)104-66(126)48(108-70(52)130)24-18-30-98-80(91)92/h37-52,55-58H,11-36H2,1-10H3,(H,99,120)(H,100,119)(H,101,123)(H,102,124)(H,103,125)(H,104,126)(H,105,127)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,117)(H,114,118)(H,115,121)(H,116,122)(H4,81,82,93)(H4,83,84,94)(H4,85,86,95)(H4,87,88,96)(H4,89,90,97)(H4,91,92,98)/p+6/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1

InChIKey

• InChI 1.03: WDICOMAGRRCOAD-KHVNWLQCSA-T

PDB entries

Showing all 1 items

PDB-2m1p:
[Aba5,14]BTD-2