Structural Complex
Chemical ID: 7YR
IUPAC Name: 5-oxo-D-prolylglycyl-N-(4-nitrophenyl)-L-argininamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CNC(=O)[C@H]1CCC(=O)N1)NCC(=O)Nc1ccccc1
InChI: InChI=1S/C15H18N4O4/c20-12-7-6-11(19-12)15(23)17-8-13(21)16-9-14(22)18-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,21)(H,17,23)(H,18,22)(H,19,20)/t11-/m1/s1
InChI Key: IVTRAIZHVCJVJU-LLVKDONJSA-N
Physiochemical Descriptor:
Formula: C19 H26 N8 O6
Molecular weight: 462.460
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 7
Rotatable Bonds: 11
Heavy Atoms: 33
Systematic name
Program Version Descriptor
ACDLabs 14.52 5-oxo-D-prolylglycyl-N-(4-nitrophenyl)-L-argininamide
OpenEye OEToolkits 3.1.0.0 (2~{R})-~{N}-[2-[[(2~{S})-5-carbamimidamido-1-[(4-nitrophenyl)amino]-1-oxidanylidene-pentan-2-yl]amino]-2-oxidanylidene-ethyl]-5-oxidanylidene-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C1CCC(N1)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)Nc1ccc(cc1)[N+]([O-])=O
InChI InChI 1.06 InChI=1S/C19H26N8O6/c20-19(21)22-9-1-2-13(18(31)24-11-3-5-12(6-4-11)27(32)33)26-16(29)10-23-17(30)14-7-8-15(28)25-14/h3-6,13-14H,1-2,7-10H2,(H,23,30)(H,24,31)(H,25,28)(H,26,29)(H4,20,21,22)/t13-,14+/m0/s1
InChIKey InChI 1.06 DGYWXYFLXYIOCP-UONOGXRCSA-N
SMILES_CANONICAL CACTVS 3.385 NC(=N)NCCC[C@H](NC(=O)CNC(=O)[C@H]1CCC(=O)N1)C(=O)Nc2ccc(cc2)[N+]([O-])=O
SMILES CACTVS 3.385 NC(=N)NCCC[CH](NC(=O)CNC(=O)[CH]1CCC(=O)N1)C(=O)Nc2ccc(cc2)[N+]([O-])=O
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 [H]/N=C(\N)/NCCC[C@@H](C(=O)Nc1ccc(cc1)[N+](=O)[O-])NC(=O)CNC(=O)[C@H]2CCC(=O)N2
SMILES OpenEye OEToolkits 3.1.0.0 c1cc(ccc1NC(=O)C(CCCNC(=N)N)NC(=O)CNC(=O)C2CCC(=O)N2)[N+](=O)[O-]
Chemical Database Mapping
Database Reference ID
PubChem 131705169
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