PRD_001059

Trypsin inhibitor 1

PRD_001059 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 4KEL.

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Chemical Component Summary

NameTrypsin inhibitor 1
Identifiersn/a
FormulaC71 H104 N19 O17 S2
Molecular Weight1,559.833
TypePEPTIDE-LIKE
Isomeric SMILESCC[C@H](C)[C@H]1C(=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](C(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCNC(=[NH2+])N)CCC(=O)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC2=O)Cc6ccccc6)CC(=O)N)Cc7ccccc7
InChIInChI=1S/C71H103N19O17S2/c1-5-38(3)56-67(104)85-49-37-109-108-36-48(84-61(98)44(31-40-17-9-7-10-18-40)78-55(94)34-77-58(95)45(33-54(73)93)81-65(102)50-22-14-28-88(50)68(105)46(82-64(49)101)32-41-19-11-8-12-20-41)63(100)80-43(25-26-53(72)92)60(97)79-42(21-13-27-76-71(74)75)59(96)83-47(35-91)62(99)87-57(39(4)6-2)70(107)90-30-16-24-52(90)69(106)89-29-15-23-51(89)66(103)86-56/h7-12,17-20,38-39,42-52,56-57,91H,5-6,13-16,21-37H2,1-4H3,(H2,72,92)(H2,73,93)(H,77,95)(H,78,94)(H,79,97)(H,80,100)(H,81,102)(H,82,101)(H,83,96)(H,84,98)(H,85,104)(H,86,103)(H,87,99)(H4,74,75,76)/p+1/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,56-,57-/m0/s1
InChIKeyFJTBQBONDOLJCC-BDKLWRPMSA-O
CompositionPolymer Sequences: GLY-PHE-CYS-GLN-ARG-SER-ILE-PRO-PRO-ILE-CYS-PHE-PRO-ASN
BIRD classTRYPSIN INHIBITOR
Represented AsPOLYMER
Compound Detailsn/a
Descriptionn/a

Chemical Details

Formal Charge0
Atom Count213
Chiral Atom Count15
Bond Count219
Aromatic Bond Count12