2PX
N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide
| Created: | 2013-12-25 |
| Last modified: | 2014-03-12 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 63 |
| Chiral Atom Count | 1 |
| Bond Count | 67 |
| Aromatic Bond Count | 20 |
Chemical Component Summary | |
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| Name | N-{1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl}-L-tryptophanamide |
| Systematic Name (OpenEye OEToolkits) | (2S)-2-azanyl-3-(1H-indol-3-yl)-N-[1-[(5-methyl-1H-indol-3-yl)methyl]piperidin-4-yl]propanamide |
| Formula | C26 H31 N5 O |
| Molecular Weight | 429.557 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
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| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC3CCN(Cc1cnc2ccc(cc12)C)CC3)C(N)Cc5c4ccccc4nc5 |
| SMILES | CACTVS | 3.385 | Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[CH](N)Cc4c[nH]c5ccccc45)c2c1 |
| SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)C(Cc4c[nH]c5c4cccc5)N |
| Canonical SMILES | CACTVS | 3.385 | Cc1ccc2[nH]cc(CN3CCC(CC3)NC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1 |
| Canonical SMILES | OpenEye OEToolkits | 1.7.6 | Cc1ccc2c(c1)c(c[nH]2)CN3CCC(CC3)NC(=O)[C@H](Cc4c[nH]c5c4cccc5)N |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O/c1-17-6-7-25-22(12-17)19(15-29-25)16-31-10-8-20(9-11-31)30-26(32)23(27)13-18-14-28-24-5-3-2-4-21(18)24/h2-7,12,14-15,20,23,28-29H,8-11,13,16,27H2,1H3,(H,30,32)/t23-/m0/s1 |
| InChIKey | InChI | 1.03 | HAGXHOXTZOWANA-QHCPKHFHSA-N |
Related Resource References
| Resource Name | Reference |
|---|---|
| PubChem | 73167574 |
| ChEMBL | CHEMBL4166974 |
