Structure of PDB 6qab Chain A Binding Site BS02 |
| >6qab Chain A (length=526) Species: 9606 (Homo sapiens)
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IIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWS
DIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPK
PKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGF
LALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAAS
VSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCS
RENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMP
DILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEG
LKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPAL
EFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERR
DQYTKAEEILSRSIVKRWANFAKYGNPQETQNQSTSWPVFKSTEQKYLTL
NTESTRIMTKLRAQQCRFWTSFFPKV |
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| Ligand ID | HUQ |
| InChI | InChI=1S/C26H41N3O/c1-4-5-18-29(2,3)25(19-22-20-28-24-15-11-10-14-23(22)24)26(30)27-17-16-21-12-8-6-7-9-13-21/h10-11,14-15,20-21,25,28H,4-9,12-13,16-19H2,1-3H3/p+1/t25-/m0/s1 |
| InChIKey | KYGLOTKSZWORPK-VWLOTQADSA-O |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | CCCC[N+](C)(C)[CH](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3 | | CACTVS 3.385 | CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC3CCCCCC3 | | OpenEye OEToolkits 2.0.6 | CCCC[N+](C)(C)C(Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3 | | OpenEye OEToolkits 2.0.6 | CCCC[N+](C)(C)[C@@H](Cc1c[nH]c2c1cccc2)C(=O)NCCC3CCCCCC3 |
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| Formula | C26 H42 N3 O |
| Name | butyl-[(2~{S})-1-(2-cycloheptylethylamino)-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]-dimethyl-azanium |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6qab Chain A Residue 618
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