Summary

IMPPAT Phytochemical identifier: IMPHY014049

Phytochemical name: Tryptase

Synonymous chemical names:
trypsin

External chemical identifiers:
CID:5311489

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Chemical structure information

SMILES:
CC(=O)O.OC[C@@H](C(=O)N[C@H](C(=O)Nc1cc(C)c2c(c1)oc(=O)cc2)CCCN=C(N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C

InChI:
InChI=1S/C33H43N7O8.C2H4O2/c1-19-15-21(17-26-22(19)12-13-27(42)47-26)37-28(43)23(11-8-14-36-31(34)35)38-30(45)25(18-41)39-29(44)24(16-20-9-6-5-7-10-20)40-32(46)48-33(2,3)4;1-2(3)4/h5-7,9-10,12-13,15,17,23-25,41H,8,11,14,16,18H2,1-4H3,(H,37,43)(H,38,45)(H,39,44)(H,40,46)(H4,34,35,36);1H3,(H,3,4)/t23-,24-,25-;/m0./s1

InChIKey:
WGWZNYKOUXOZTC-NAGNLMCHSA-N

DeepSMILES:
CC=O)O.OC[C@@H]C=O)N[C@H]C=O)NcccC)ccc6)oc=O)cc6)))))))))))CCCN=CN)N)))))))))NC=O)[C@H]Ccccccc6)))))))NC=O)OCC)C)C

Functional groups:
CC(=O)O, CN=C(N)N, CNC(C)=O, CO, COC(=O)NC, c=O, cNC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)NCC(=O)NCC(=O)Nc1ccc2ccc(=O)oc2c1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCC(O)NCC(O)NC1CCC2CCC(O)OC2C1

Scaffold Graph level:
CC(CCC(C)CCC1CCCCC1)CCC(C)CC1CCC2CCC(C)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: -0.061

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Chemical structure download