Structural Complex
Chemical ID: PRD_000335
IUPAC Name: DEHYDRO-ILE-ALA-ARG-SER
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C26 H42 N7 O8
Molecular weight: 580.654
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 N-[(benzyloxy)carbonyl]-L-isoleucyl-L-alanyl-N~5~-[amino(iminio)methyl]-L-ornithyl-L-serine
OpenEye OEToolkits 1.7.6 [azanyl-[[(4S)-5-[[(2S)-1,3-bis(oxidanyl)-1-oxidanylidene-propan-2-yl]amino]-4-[[(2S)-2-[[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)OCc1ccccc1)C(C)CC)C)CCCNC(=[NH2+])/N)CO
InChI InChI 1.03 InChI=1S/C26H41N7O8/c1-4-15(2)20(33-26(40)41-14-17-9-6-5-7-10-17)23(37)30-16(3)21(35)31-18(11-8-12-29-25(27)28)22(36)32-19(13-34)24(38)39/h5-7,9-10,15-16,18-20,34H,4,8,11-14H2,1-3H3,(H,30,37)(H,31,35)(H,32,36)(H,33,40)(H,38,39)(H4,27,28,29)/p+1/t15-,16-,18+,19-,20+/m1/s1
InChIKey InChI 1.03 KHJHPEZJCSTGGS-AFKBCAQJSA-O
SMILES_CANONICAL CACTVS 3.370 CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(O)=O
SMILES CACTVS 3.370 CC[CH](C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](C)C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CO)C(O)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CO)C(=O)O)NC(=O)OCc1ccccc1
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C(=O)NC(C)C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CO)C(=O)O)NC(=O)OCc1ccccc1
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