Structural Complex
Chemical ID: PRD_001092
IUPAC Name: D-phenylalanyl-L-prolyl-N~5~-[amino(iminio)methyl]-D-ornithyl-L-cysteinamide
Formal Charge: ?
Type: peptide-like
Physiochemical Descriptor:
Formula: C23 H37 N8 O4 S
Molecular weight: 521.656
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-cysteinamide
OpenEye OEToolkits 1.7.6 [azanyl-[[(4R)-5-[[(2R)-1-azanyl-1-oxidanylidene-3-sulfanyl-propan-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)CS)CCCNC(=[NH2+])/N)C2N(C(=O)C(N)Cc1ccccc1)CCC2
InChI InChI 1.03 InChI=1S/C23H36N8O4S/c24-15(12-14-6-2-1-3-7-14)22(35)31-11-5-9-18(31)21(34)29-16(8-4-10-28-23(26)27)20(33)30-17(13-36)19(25)32/h1-3,6-7,15-18,36H,4-5,8-13,24H2,(H2,25,32)(H,29,34)(H,30,33)(H4,26,27,28)/p+1/t15-,16+,17+,18-/m0/s1
InChIKey InChI 1.03 KZWXEQJFUHVIQG-MLHJIOFPSA-O
SMILES_CANONICAL CACTVS 3.370 N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](CS)C(N)=O
SMILES CACTVS 3.370 N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCCNC(N)=[NH2+])C(=O)N[CH](CS)C(N)=O
SMILES_CANONICAL OpenEye OEToolkits 1.7.6 c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=[NH2+])N)C(=O)N[C@@H](CS)C(=O)N)N
SMILES OpenEye OEToolkits 1.7.6 c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCCNC(=[NH2+])N)C(=O)NC(CS)C(=O)N)N
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