Structural Complex
Chemical ID: PRD_001093
IUPAC Name: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C26 H43 N8 O4
Molecular weight: 531.671
Hydrogen Bond Acceptor:
Hydrogen Bond Donor:
Rotatable Bonds:
Heavy Atoms:
Systematic name
Program Version Descriptor
ACDLabs 12.01 D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-isoleucinamide
OpenEye OEToolkits 1.7.6 [azanyl-[[(4R)-5-[[(2S,3S)-1-azanyl-3-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-[[(2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]pyrrolidin-2-yl]carbonylamino]-5-oxidanylidene-pentyl]amino]methylidene]azanium
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NC(C(=O)NC(C(=O)N)C(C)CC)CCCNC(=[NH2+])\N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
InChI InChI 1.03 InChI=1S/C26H42N8O4/c1-3-16(2)21(22(28)35)33-23(36)19(11-7-13-31-26(29)30)32-24(37)20-12-8-14-34(20)25(38)18(27)15-17-9-5-4-6-10-17/h4-6,9-10,16,18-21H,3,7-8,11-15,27H2,1-2H3,(H2,28,35)(H,32,37)(H,33,36)(H4,29,30,31)/p+1/t16-,18+,19+,20-,21-/m0/s1
InChIKey InChI 1.03 VPNBFWCPRFMOSM-MYGYKHERSA-O
SMILES_CANONICAL CACTVS 3.370 CC[C@H](C)[C@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc2ccccc2)C(N)=O
SMILES CACTVS 3.370 CC[CH](C)[CH](NC(=O)[CH](CCCNC(N)=[NH2+])NC(=O)[CH]1CCCN1C(=O)[CH](N)Cc2ccccc2)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 CC[C@H](C)[C@@H](C(=O)N)NC(=O)[C@@H](CCCNC(=[NH2+])N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
SMILES OpenEye OEToolkits 1.7.6 CCC(C)C(C(=O)N)NC(=O)C(CCCNC(=[NH2+])N)NC(=O)C1CCCN1C(=O)C(Cc2ccccc2)N
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