Browse
Drugs
Categories
Pathways
Drug Reactions
Drug Classification
Drug Targets
Pharmaco-genomics
Pharmaco-metabolomics
Pharmaco-transcriptomics
Pharmaco-proteomics
Search
Chemical Structure
Molecular Weight
Drug & Food Interactions
Target Sequences
Pharmaco-omics
Advanced Search
MS Search
MS/MS Search
GC/MS Search
1D NMR Search
2D NMR Search
Downloads
About
About DrugBank
Statistics
Other Databases
Data Sources
News Archive
Wishart Research Group
Help
Citing DrugBank
Documentation
FAQ
Searching DrugBank
Tutorial
Blog
Contact Us
Drugs
Targets
Pathways
Indications
3D structure for Verapamil (DB00661)
2520 -OEChem-10051719203D 71 72 0 1 0 0 0 0 0999 V2000 -3.5831 3.3232 -1.6185 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3283 4.1126 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7276 -0.5555 -0.3884 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 2.0788 0.1930 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3804 -3.2136 -0.7030 N 0 0 2 0 0 0 0 0 0 0 0 0 -5.5814 -1.6169 -1.0157 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4326 -1.1420 0.4653 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8232 -1.3518 1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3501 -2.1978 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6371 -1.9031 -1.2976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 0.2851 0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6593 -3.0096 -1.7043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2708 -2.7824 2.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -0.3714 2.4800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6416 -1.3997 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4826 1.1756 -0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7325 0.6812 0.9959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4085 -2.1768 -0.8084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 2.4625 -0.7589 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 -4.5408 -0.8468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2197 1.9680 0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1364 -1.9898 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8384 2.8587 -0.0458 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1836 -0.9084 0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4883 -1.2297 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8472 0.4136 0.7264 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4568 -0.2292 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 2.8400 -2.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8158 1.4140 0.6442 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1205 1.0928 0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1697 4.4379 0.5682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9886 -1.9291 -0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6314 3.4033 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9342 -1.1655 2.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5892 -2.2571 0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8046 -3.1956 -0.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1195 -0.9410 -1.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3899 -1.8158 -2.0909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -2.7914 -2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2513 -3.9270 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4777 -3.5097 2.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5150 -2.8602 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1601 -3.0801 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0924 -0.5131 3.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8565 -0.5217 1.9587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6019 0.6708 2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3575 0.8509 -1.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2257 0.0030 1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -1.2068 -1.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1184 -2.3997 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2208 -5.3196 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -4.7284 -0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4488 -4.6794 -1.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4174 -1.7331 1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -2.9186 0.8524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3378 2.2059 1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6895 -2.2734 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8336 0.6750 1.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0905 3.6553 -2.9469 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5500 2.6013 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4871 2.0049 -2.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 2.4177 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3753 4.4090 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6863 3.8130 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0987 5.4709 0.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8437 -2.5575 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 -2.2817 -1.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0461 -2.0063 -0.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5024 4.0571 0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3054 3.4857 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8721 3.7610 -0.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 27 1 0 0 0 0 3 32 1 0 0 0 0 4 30 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 20 1 0 0 0 0 6 15 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 16 19 1 0 0 0 0 16 47 1 0 0 0 0 17 21 2 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 23 2 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > <DATABASE_ID> DB00661 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGTNSNPWRIOYBX-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> COC1=C(OC)C=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1 > <INCHI_IDENTIFIER> InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 > <INCHI_KEY> SGTNSNPWRIOYBX-UHFFFAOYSA-N > <FORMULA> C27H38N2O4 > <MOLECULAR_WEIGHT> 454.6016 > <EXACT_MASS> 454.283157714 > <JCHEM_ACCEPTOR_COUNT> 6 > <JCHEM_AVERAGE_POLARIZABILITY> 51.6951341668482 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile > <ALOGPS_LOGP> 5.23 > <JCHEM_LOGP> 5.043185821000002 > <ALOGPS_LOGS> -5.06 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 9.67844357225492 > <JCHEM_POLAR_SURFACE_AREA> 63.95 > <JCHEM_REFRACTIVITY> 132.6479 > <JCHEM_ROTATABLE_BOND_COUNT> 13 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.94e-03 g/l > <JCHEM_TRADITIONAL_IUPAC> veraβ > <JCHEM_VEBER_RULE> 0 $$$$
Download:
Download
MOL
SDF
3D-SDF
PDB
SMILES
InChI
Similar Structures
Structure for Verapamil (DB00661)
×