Structure of PDB 2qt9 Chain B Binding Site BS01 |
>2qt9 Chain B (length=728) Species: 9606 (Homo sapiens)
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TRKTYTLTDYLKNTYRLKLYSLRWISDHEYLYKQENNILVFNAEYGNSSV FLENSTFDEFGHSINDYSISPDGQFILLEYNYVKQWRHSYTASYDIYDLN KRQLITEERIPNNTQWVTWSPVGHKLAYVWNNDIYVKIEPNLPSYRITWT GKEDIIYNGITDWVYEEEVFSAYSALWWSPNGTFLAYAQFNDTEVPLIEY SFYSDESLQYPKTVRVPYPKAGAVNPTVKFFVVNTDSLSSVTNATSIQIT APASMLIGDHYLCDVTWATQERISLQWLRRIQNYSVMDICDYDESSGRWN CLVARQHIEMSTTGWVGRFRPSEPHFTLDGNSFYKIISNEEGYRHICYFQ IDKKDCTFITKGTWEVIGIEALTSDYLYYISNEYKGMPGGRNLYKIQLSD YTKVTCLSCELNPERCQYYSVSFSKEAKYYQLRCSGPGLPLYTLHSSVND KGLRVLEDNSALDKMLQNVQMPSKKLDFIILNETKFWYQMILPPHFDKSK KYPLLLDVYAGPCSQKADTVFRLNWATYLASTENIIVASFDGRGSGYQGD KIMHAINRRLGTFEVEDQIEAARQFSKMGFVDNKRIAIWGWSYGGYVTSM VLGSGSGVFKCGIAVAPVSRWEYYDSVYTERYMGLPTPEDNLDHYRNSTV MSRAENFKQVEYLLIHGTADDNVHFQQSAQISKALVDVGVDFQAMWYTDE DHGIASSTAHQHIYTHMSHFIKQCFSLP |
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Ligand ID | 524 |
InChI | InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/t14-,15-,16-,19-,20-/m0/s1 |
InChIKey | ZPWDKZWKUOYOHA-UKSSEWCLSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | CN(C)C(=O)[C@@H](C1CCC(CC1)c2cccc3n2ncn3)[C@@H](C(=O)N4CC[C@@H](C4)F)N | CACTVS 3.341 | CN(C)C(=O)[C@H]([C@H](N)C(=O)N1CC[C@H](F)C1)[C@H]2CC[C@@H](CC2)c3cccc4ncnn34 | CACTVS 3.341 | CN(C)C(=O)[CH]([CH](N)C(=O)N1CC[CH](F)C1)[CH]2CC[CH](CC2)c3cccc4ncnn34 | OpenEye OEToolkits 1.5.0 | CN(C)C(=O)C(C1CCC(CC1)c2cccc3n2ncn3)C(C(=O)N4CCC(C4)F)N | ACDLabs 10.04 | FC4CCN(C(=O)C(N)C(C(=O)N(C)C)C3CCC(c1cccc2ncnn12)CC3)C4 |
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Formula | C22 H31 F N6 O2 |
Name | (2S,3S)-3-AMINO-4-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-N,N-DIMETHYL-4-OXO-2-(TRANS-4-[1,2,4]TRIAZOLO[1,5-A]PYRIDIN-5-YLCYCLOH EXYL)BUTANAMIDE; 5-(4-{(1S,2S)-2-AMMONIO-1-[(DIMETHYLAMINO)CARBONYL]-3-[(3S)-3-FLUOROPYRROLIDIN-1-YL]-3-OXOPROPYL}CYCLOHEXYL)[1,2,4]TRIA ZOLO[1,5-A]PYRIDIN-1-IUM |
ChEMBL | CHEMBL400841 |
DrugBank | DB07135 |
ZINC | ZINC000100071163
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PDB chain | 2qt9 Chain B Residue 2322
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