Structural Complex
Chemical ID: PRD_000285
IUPAC Name: L-tryptophyl-L-tyrosyl-N-[(1S)-4-{[amino(iminio)methyl]amino}-1-(chloroacetyl)butyl]-L-threoninamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C31 H44 Cl N8 O6
Molecular weight: 660.184
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 tryptophyl-L-tyrosyl-N-[(2R,3S)-6-{[amino(iminio)methyl]amino}-1-chloro-2-hydroxyhexan-3-yl]-L-threoninamide
OpenEye OEToolkits 1.7.6 [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
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 ClCC(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)Cc2c1ccccc1nc2)Cc3ccc(O)cc3)C(O)C)CCCNC(=[NH2+])/N
InChI InChI 1.03 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
InChIKey InChI 1.03 AWWBEFIDAIXRMM-DSANGGGVSA-O
SMILES_CANONICAL CACTVS 3.370 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
SMILES CACTVS 3.370 C[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
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 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
SMILES OpenEye OEToolkits 1.7.6 CC(C(C(=O)NC(CCCNC(=[NH2+])N)C(CCl)O)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(Cc2c[nH]c3c2cccc3)N)O
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