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Summary

Name:D-phenylalanyl-N-{(1S)-1-[(S)-1,3-benzothiazol-2-yl(hydroxy)methyl]-4-carbamimidamidobutyl}-L-prolinamide
Synonyms:RWJ-30353
Formula:C27 H35 N7 O3 S
Formal charge:0
Molecular weight:537.677 Da
Component type:peptide-like

Chemical Identifiers

ProgramVersionName
ACDLabs12.01D-phenylalanyl-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxypentan-2-yl]-L-prolinamide
OpenEye OEToolkits1.7.0(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1S,2S)-1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-hydroxy-pentan-2-yl]pyrrolidine-2-carboxamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01O=C(N1CCCC1C(=O)NC(CCCNC(=[N@H])N)C(O)c2nc3ccccc3s2)C(N)Cc4ccccc4
InChIInChI1.03InChI=1S/C27H35N7O3S/c28-18(16-17-8-2-1-3-9-17)26(37)34-15-7-12-21(34)24(36)32-20(11-6-14-31-27(29)30)23(35)25-33-19-10-4-5-13-22(19)38-25/h1-5,8-10,13,18,20-21,23,35H,6-7,11-12,14-16,28H2,(H,32,36)(H4,29,30,31)/t18-,20+,21+,23+/m1/s1
InChIKeyInChI1.03FOIAKHMJUJAMDU-ANZJIFDASA-N
SMILES_CANONICALCACTVS3.385N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(N)=N)[C@H](O)c3sc4ccccc4n3
SMILESCACTVS3.385N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=N)[CH](O)c3sc4ccccc4n3
SMILES_CANONICALOpenEye OEToolkits1.7.5[H]/N=C(\N)/NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](Cc4ccccc4)N
SMILESOpenEye OEToolkits1.7.5c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=N)N)C(c3nc4ccccc4s3)O)N