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Showing NP-Card for 2-bromodeoxyamphimedine (NP0331680)
Record Information | ||||||||||||||||
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Version | 1.0 | |||||||||||||||
Created at | 2023-06-09 04:00:28 UTC | |||||||||||||||
Updated at | 2023-06-09 04:00:28 UTC | |||||||||||||||
NP-MRD ID | NP0331680 | |||||||||||||||
Secondary Accession Numbers | None | |||||||||||||||
Natural Product Identification | ||||||||||||||||
Common Name | 2-bromodeoxyamphimedine | |||||||||||||||
Description | Not Available | |||||||||||||||
Structure | MOL for NP0331680 (2-bromodeoxyamphimedine)Mrv1652306092306002D 24 28 0 0 0 0 999 V2000 -3.7637 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 0.2566 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -0.8348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 2.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 2 24 1 0 0 0 0 M CHG 1 2 1 M END 3D SDF for NP0331680 (2-bromodeoxyamphimedine)Mrv1652306092306002D 24 28 0 0 0 0 999 V2000 -3.7637 0.1007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9535 0.2566 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4135 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3333 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 0.7243 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 0.1007 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 0.2566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3672 -0.3671 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -0.2111 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -0.8348 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 2.4473 0.5684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9073 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0971 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5570 1.6598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2531 1.5039 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7932 2.1275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5231 2.9071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2870 3.0630 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8271 2.4393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8734 1.1921 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6033 1.9716 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1434 2.5952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 1.0361 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 8 14 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 6 16 1 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 15 20 1 0 0 0 0 5 21 1 0 0 0 0 21 22 1 0 0 0 0 17 22 1 0 0 0 0 22 23 2 0 0 0 0 21 24 2 0 0 0 0 2 24 1 0 0 0 0 M CHG 1 2 1 M END > <DATABASE_ID> NP0331680 > <DATABASE_NAME> NP-MRD > <SMILES> C[N+]1=CC=C2C(=C1)C(=O)C1=NC=CC3=C1C2=NC1=CC(Br)=CC=C31 > <INCHI_IDENTIFIER> InChI=1S/C19H11BrN3O/c1-23-7-5-13-14(9-23)19(24)18-16-12(4-6-21-18)11-3-2-10(20)8-15(11)22-17(13)16/h2-9H,1H3/q+1 > <INCHI_KEY> IGZMLNMCEMZZCL-UHFFFAOYSA-N > <FORMULA> C19H11BrN3O > <MOLECULAR_WEIGHT> 377.22 > <EXACT_MASS> 376.008001 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 35 > <JCHEM_AVERAGE_POLARIZABILITY> 36.01536403629608 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 1 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 17-bromo-5-methyl-8-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-5-ium > <JCHEM_LOGP> -0.5845501258050789 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_ACIDIC> 18.306910001336117 > <JCHEM_PKA_STRONGEST_BASIC> 1.660700112504615 > <JCHEM_POLAR_SURFACE_AREA> 46.730000000000004 > <JCHEM_REFRACTIVITY> 94.80359999999999 > <JCHEM_ROTATABLE_BOND_COUNT> 0 > <JCHEM_RULE_OF_FIVE> 1 > <JCHEM_TRADITIONAL_IUPAC> 17-bromo-5-methyl-8-oxo-5,10,20-triazapentacyclo[11.7.1.0^{2,7}.0^{9,21}.0^{14,19}]henicosa-1(20),2,4,6,9,11,13(21),14,16,18-decaen-5-ium > <JCHEM_VEBER_RULE> 0 $$$$ PDB for NP0331680 (2-bromodeoxyamphimedine)HEADER PROTEIN 09-JUN-23 NONE TITLE NULL COMPND NULL SOURCE NULL KEYWDS NULL EXPDTA NULL AUTHOR Marvin REVDAT 1 09-JUN-23 0 HETATM 1 C UNK 0 -7.026 0.188 0.000 0.00 0.00 C+0 HETATM 2 N UNK 0 -5.513 0.479 0.000 0.00 0.00 N+1 HETATM 3 C UNK 0 -4.505 -0.685 0.000 0.00 0.00 C+0 HETATM 4 C UNK 0 -2.993 -0.394 0.000 0.00 0.00 C+0 HETATM 5 C UNK 0 -2.489 1.061 0.000 0.00 0.00 C+0 HETATM 6 C UNK 0 -0.977 1.352 0.000 0.00 0.00 C+0 HETATM 7 N UNK 0 0.032 0.188 0.000 0.00 0.00 N+0 HETATM 8 C UNK 0 1.544 0.479 0.000 0.00 0.00 C+0 HETATM 9 C UNK 0 2.552 -0.685 0.000 0.00 0.00 C+0 HETATM 10 C UNK 0 4.064 -0.394 0.000 0.00 0.00 C+0 HETATM 11 Br UNK 0 5.072 -1.558 0.000 0.00 0.00 Br+0 HETATM 12 C UNK 0 4.568 1.061 0.000 0.00 0.00 C+0 HETATM 13 C UNK 0 3.560 2.225 0.000 0.00 0.00 C+0 HETATM 14 C UNK 0 2.048 1.934 0.000 0.00 0.00 C+0 HETATM 15 C UNK 0 1.040 3.098 0.000 0.00 0.00 C+0 HETATM 16 C UNK 0 -0.472 2.807 0.000 0.00 0.00 C+0 HETATM 17 C UNK 0 -1.481 3.971 0.000 0.00 0.00 C+0 HETATM 18 N UNK 0 -0.977 5.427 0.000 0.00 0.00 N+0 HETATM 19 C UNK 0 0.536 5.718 0.000 0.00 0.00 C+0 HETATM 20 C UNK 0 1.544 4.553 0.000 0.00 0.00 C+0 HETATM 21 C UNK 0 -3.497 2.225 0.000 0.00 0.00 C+0 HETATM 22 C UNK 0 -2.993 3.680 0.000 0.00 0.00 C+0 HETATM 23 O UNK 0 -4.001 4.844 0.000 0.00 0.00 O+0 HETATM 24 C UNK 0 -5.009 1.934 0.000 0.00 0.00 C+0 CONECT 1 2 CONECT 2 1 3 24 CONECT 3 2 4 CONECT 4 3 5 CONECT 5 4 6 21 CONECT 6 5 7 16 CONECT 7 6 8 CONECT 8 7 9 14 CONECT 9 8 10 CONECT 10 9 11 12 CONECT 11 10 CONECT 12 10 13 CONECT 13 12 14 CONECT 14 13 8 15 CONECT 15 14 16 20 CONECT 16 15 6 17 CONECT 17 16 18 22 CONECT 18 17 19 CONECT 19 18 20 CONECT 20 19 15 CONECT 21 5 22 24 CONECT 22 21 17 23 CONECT 23 22 CONECT 24 21 2 MASTER 0 0 0 0 0 0 0 0 24 0 56 0 END SMILES for NP0331680 (2-bromodeoxyamphimedine)C[N+]1=CC=C2C(=C1)C(=O)C1=NC=CC3=C1C2=NC1=CC(Br)=CC=C31 INCHI for NP0331680 (2-bromodeoxyamphimedine)InChI=1S/C19H11BrN3O/c1-23-7-5-13-14(9-23)19(24)18-16-12(4-6-21-18)11-3-2-10(20)8-15(11)22-17(13)16/h2-9H,1H3/q+1 3D Structure for NP0331680 (2-bromodeoxyamphimedine) | |||||||||||||||
Synonyms | Not Available | |||||||||||||||
Chemical Formula | C19H11BrN3O | |||||||||||||||
Average Mass | 377.2200 Da | |||||||||||||||
Monoisotopic Mass | 376.00800 Da | |||||||||||||||
IUPAC Name | Not Available | |||||||||||||||
Traditional Name | Not Available | |||||||||||||||
CAS Registry Number | Not Available | |||||||||||||||
SMILES | C[N+]1=CC=C2C(=C1)C(=O)C1=NC=CC3=C1C2=NC1=CC(Br)=CC=C31 | |||||||||||||||
InChI Identifier | InChI=1S/C19H11BrN3O/c1-23-7-5-13-14(9-23)19(24)18-16-12(4-6-21-18)11-3-2-10(20)8-15(11)22-17(13)16/h2-9H,1H3/q+1 | |||||||||||||||
InChI Key | IGZMLNMCEMZZCL-UHFFFAOYSA-N | |||||||||||||||
Experimental Spectra | ||||||||||||||||
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Predicted Spectra | ||||||||||||||||
Not Available | ||||||||||||||||
Chemical Shift Submissions | ||||||||||||||||
Not Available | ||||||||||||||||
Species | ||||||||||||||||
Species of Origin | Not Available | |||||||||||||||
Chemical Taxonomy | ||||||||||||||||
Classification | Not classified | |||||||||||||||
Physical Properties | ||||||||||||||||
State | Not Available | |||||||||||||||
Experimental Properties |
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Predicted Properties |
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External Links | ||||||||||||||||
External Links | Not Available | |||||||||||||||
References | ||||||||||||||||
General References | Not Available |