Structure of PDB 6t9s Chain A Binding Site BS02 |
| >6t9s 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 | MXK |
| InChI | InChI=1S/C18H21N7O2/c1-14-19-8-10-24(14)12-16-13-25(23-22-16)9-7-17(21-18(26)11-20-27)15-5-3-2-4-6-15/h2-6,8,10-11,13,17,27H,7,9,12H2,1H3,(H,21,26)/b20-11+/t17-/m0/s1 |
| InChIKey | ZMAXDRHDDCRKQC-PBGVMVHZSA-N |
| SMILES | | Software | SMILES |
|---|
| CACTVS 3.385 | Cc1nccn1Cc2cn(CC[CH](NC(=O)C=NO)c3ccccc3)nn2 | | CACTVS 3.385 | Cc1nccn1Cc2cn(CC[C@H](NC(=O)\C=N\O)c3ccccc3)nn2 | | OpenEye OEToolkits 2.0.7 | Cc1nccn1Cc2cn(nn2)CCC(c3ccccc3)NC(=O)C=NO | | OpenEye OEToolkits 2.0.7 | Cc1nccn1Cc2cn(nn2)CC[C@@H](c3ccccc3)NC(=O)/C=N/O |
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| Formula | C18 H21 N7 O2 |
| Name | (2~{E})-2-hydroxyimino-~{N}-[(1~{S})-3-[4-[(2-methylimidazol-1-yl)methyl]-1,2,3-triazol-1-yl]-1-phenyl-propyl]ethanamid e;
2-(N-hydroxyimino)-N-[(1S)-3-{4-[(2-methyl-1H-imidazol-1-yl)methyl]-1H-1,2,3-triazol-1-yl}-1- phenylpropyl]acetamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 6t9s Chain A Residue 605
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