Structural Complex
Chemical ID: ZUN
IUPAC Name: (4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[(4-nitrophenyl)methyl]-L-prolinamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(NCc1ccccc1)[C@@H]1CCCN1C(=O)Cc1ccno1
InChI: InChI=1S/C17H19N3O3/c21-16(11-14-8-9-19-23-14)20-10-4-7-15(20)17(22)18-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,15H,4,7,10-12H2,(H,18,22)/t15-/m0/s1
InChI Key: SIMOUYXEURIEDP-HNNXBMFYSA-N
Physiochemical Descriptor:
Formula: C18 H20 N4 O6
Molecular weight: 388.375
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 2
Rotatable Bonds: 8
Heavy Atoms: 28
Systematic name
Program Version Descriptor
ACDLabs 14.52 (4R)-4-hydroxy-1-[(3-methyl-1,2-oxazol-5-yl)acetyl]-N-[(4-nitrophenyl)methyl]-L-prolinamide
OpenEye OEToolkits 3.1.0.0 (2~{S},4~{R})-1-[2-(3-methyl-1,2-oxazol-5-yl)ethanoyl]-~{N}-[(4-nitrophenyl)methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=C(Cc1cc(C)no1)N1CC(O)CC1C(=O)NCc1ccc(cc1)[N+]([O-])=O
InChI InChI 1.06 InChI=1S/C18H20N4O6/c1-11-6-15(28-20-11)8-17(24)21-10-14(23)7-16(21)18(25)19-9-12-2-4-13(5-3-12)22(26)27/h2-6,14,16,23H,7-10H2,1H3,(H,19,25)/t14-,16+/m1/s1
InChIKey InChI 1.06 CVKGDHXKAUTTSP-ZBFHGGJFSA-N
SMILES_CANONICAL CACTVS 3.385 Cc1cc(CC(=O)N2C[C@H](O)C[C@H]2C(=O)NCc3ccc(cc3)[N+]([O-])=O)on1
SMILES CACTVS 3.385 Cc1cc(CC(=O)N2C[CH](O)C[CH]2C(=O)NCc3ccc(cc3)[N+]([O-])=O)on1
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 Cc1cc(on1)CC(=O)N2C[C@@H](C[C@H]2C(=O)NCc3ccc(cc3)[N+](=O)[O-])O
SMILES OpenEye OEToolkits 3.1.0.0 Cc1cc(on1)CC(=O)N2CC(CC2C(=O)NCc3ccc(cc3)[N+](=O)[O-])O
Chemical Database Mapping
Database Reference ID
PubChem 57382397
ZINC ZINC000095921113
SureChEMBL SCHEMBL15125872
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