PRD_002374

cyclic trypsin inhibitor

PRD_002374 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 6VXY.

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Chemical Component Summary
Name	cyclic trypsin inhibitor
Formula	C₆₆ H₁₀₆ N₁₈ O₁₈
Molecular Weight	1,439.658
Type	PEPTIDE-LIKE
Isomeric SMILES	CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=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)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)[C@@H](C)CC)CO)CCCC[NH3+])[C@@H](C)O)CCCNC(=[NH2+])N)CC(=O)O)Cc5ccccc5)C
InChI	InChI=1S/C66H104N18O18/c1-7-35(3)51-61(98)73-37(5)54(91)77-43(30-39-18-10-9-11-19-39)63(100)82-27-15-22-45(82)59(96)76-42(31-50(89)90)56(93)72-32-48(87)74-40(21-14-26-70-66(68)69)55(92)71-33-49(88)79-53(38(6)86)62(99)75-41(20-12-13-25-67)57(94)78-44(34-85)58(95)81-52(36(4)8-2)65(102)84-29-17-24-47(84)64(101)83-28-16-23-46(83)60(97)80-51/h9-11,18-19,35-38,40-47,51-53,85-86H,7-8,12-17,20-34,67H2,1-6H3,(H,71,92)(H,72,93)(H,73,98)(H,74,87)(H,75,99)(H,76,96)(H,77,91)(H,78,94)(H,79,88)(H,80,97)(H,81,95)(H,89,90)(H4,68,69,70)/p+2/t35-,36-,37-,38+,40-,41-,42-,43-,44-,45-,46-,47-,51-,52-,53-/m0/s1
InChIKey	HSKTWGIZKYSKIP-IVTGVNHMSA-P
Composition	Polymer Sequences: GLY-ARG-GLY-THR-LYS-SER-ILE-PRO-PRO-ILE-ALA-PHE-PRO-ASP
BIRD class	TRYPSIN INHIBITOR
Represented As	POLYMER
Compound Details	n/a
Description	n/a

Chemical Details
Formal Charge	0
Atom Count	208
Chiral Atom Count	15
Bond Count	212
Aromatic Bond Count	6

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.