Structural Complex
Chemical ID: B04
IUPAC Name: D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
Formal Charge: 1
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1cccc[nH+]1)[C@@H]1CCCN1C(=O)CCc1ccccc1
InChI: InChI=1S/C20H23N3O2/c24-19(12-11-16-7-2-1-3-8-16)23-14-6-10-18(23)20(25)22-15-17-9-4-5-13-21-17/h1-5,7-9,13,18H,6,10-12,14-15H2,(H,22,25)/p+1/t18-/m0/s1
InChI Key: JSLDURPPWANZJX-SFHVURJKSA-O
Physiochemical Descriptor:
Formula: C21 H27 N4 O2
Molecular weight: 367.465
Hydrogen Bond Acceptor: 3
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 27
Systematic name
Program Version Descriptor
ACDLabs 12.01 D-phenylalanyl-N-[(1-methylpyridinium-2-yl)methyl]-L-prolinamide
OpenEye OEToolkits 1.7.2 (2S)-1-[(2R)-2-azanyl-3-phenyl-propanoyl]-N-[(1-methylpyridin-1-ium-2-yl)methyl]pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(NCc1[n+](cccc1)C)C3N(C(=O)C(N)Cc2ccccc2)CCC3
InChI InChI 1.03 InChI=1S/C21H26N4O2/c1-24-12-6-5-10-17(24)15-23-20(26)19-11-7-13-25(19)21(27)18(22)14-16-8-3-2-4-9-16/h2-6,8-10,12,18-19H,7,11,13-15,22H2,1H3/p+1/t18-,19+/m1/s1
InChIKey InChI 1.03 GWFYERFSYVJQNW-MOPGFXCFSA-O
SMILES_CANONICAL CACTVS 3.370 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc3ccccc3
SMILES CACTVS 3.370 C[n+]1ccccc1CNC(=O)[CH]2CCCN2C(=O)[CH](N)Cc3ccccc3
SMILES_CANONICAL OpenEye OEToolkits 1.7.2 C[n+]1ccccc1CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc3ccccc3)N
SMILES OpenEye OEToolkits 1.7.2 C[n+]1ccccc1CNC(=O)C2CCCN2C(=O)C(Cc3ccccc3)N
Chemical Database Mapping
Database Reference ID
PubChem 57336489
ZINC ZINC000098208688
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