PRD_000997

JTH-NB72-39

PRD_000997 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 3NF3.

Find entries where PRD_000997 is present

Toggle HydrogenToggle Labels

Chemical Component Summary

NameJTH-NB72-39
Identifiers[[[(4S)-4-[[(2S)-5-[[azaniumylidene(azanyl)methyl]amino]-2-azanyl-pentanoyl]amino]-5-[[(2S)-1-[[2-methyl-1-[[(2S)-1-[[(2S)-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]pentan-2-yl]amino]-4-methylsulfanyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-5-oxidanylidene-pentyl]amino]-azanyl-methylidene]azanium
FormulaC42 H74 N14 O9 S
Molecular Weight951.19
TypePEPTIDE-LIKE
Isomeric SMILESC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCNC(=[NH2+])N)NC(=O)[C@H](CCCNC(=[NH2+])N)N
InChIInChI=1S/C42H72N14O9S/c1-23(2)21-30(36(61)50-25(4)38(63)64)54-35(60)29(17-20-66-7)52-32(57)24(3)51-39(65)42(5,6)56-37(62)31(22-26-13-9-8-10-14-26)55-34(59)28(16-12-19-49-41(46)47)53-33(58)27(43)15-11-18-48-40(44)45/h8-10,13-14,23-25,27-31H,11-12,15-22,43H2,1-7H3,(H,50,61)(H,51,65)(H,52,57)(H,53,58)(H,54,60)(H,55,59)(H,56,62)(H,63,64)(H4,44,45,48)(H4,46,47,49)/p+2/t24?,25?,27-,28-,29-,30-,31-/m0/s1
InChIKeyBFWUNESYKZIURI-VLIKPSJCSA-P
CompositionPolymer Sequences: ARG-ARG-PHE-AIB-ALA-MET-LEU-ALA
BIRD classINHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count140
Chiral Atom Count7
Bond Count140
Aromatic Bond Count6