PRD_000285

L-tryptophyl-L-tyrosyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-threoninamide

Created: 2012-04-30
Last modified:  2023-09-20

PRD_000285 is described in the Biologically Interesting Molecule Reference Dictionary (BIRD).

The representative PDB ID is 2PUQ.

Chemical Details

Formal Charge0
Atom Count90
Chiral Atom Count5
Bond Count92
Aromatic Bond Count16
Toggle HydrogenToggle Labels

Chemical Component Summary

NameL-tryptophyl-L-tyrosyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-threoninamide
Systematic Name (OpenEye OEToolkits)[azanyl-[[(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-oxidanyl-butanoyl]amino]-6-chloranyl-5-oxidanyl-hexyl]amino]methylidene]azanium
FormulaC31 H44 Cl N8 O6
Molecular Weight660.184
TypePEPTIDE-LIKE

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C(O)C)CCCNC(=[NH2+])/N
SMILESCACTVS3.370C[CH](O)[CH](NC(=O)[CH](Cc1ccc(O)cc1)NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)N[CH](CCCNC(N)=[NH2+])[CH](O)CCl
SMILESOpenEye OEToolkits1.7.6CC(C(C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc2c[nH]c3c2cccc3)N)O
Canonical SMILESCACTVS3.370 C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(N)Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)CCl
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]([C@@H](C(=O)N[C@@H](CCCNC(=[NH2+])N)C(CCl)O)NC(=O)[C@H](Cc1ccc(cc1)O)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)O
InChIInChI1.03 InChI=1S/C31H43ClN8O6/c1-17(41)27(30(46)38-24(26(43)15-32)7-4-12-36-31(34)35)40-29(45)25(13-18-8-10-20(42)11-9-18)39-28(44)22(33)14-19-16-37-23-6-3-2-5-21(19)23/h2-3,5-6,8-11,16-17,22,24-27,37,41-43H,4,7,12-15,33H2,1H3,(H,38,46)(H,39,44)(H,40,45)(H4,34,35,36)/p+1/t17-,22?,24-,25-,26+,27-/m0/s1
InChIKeyInChI1.03 AWWBEFIDAIXRMM-DSANGGGVSA-O