Structure of PDB 7ukt Chain B Binding Site BS04 |
| >7ukt Chain B (length=466) Species: 9606 (Homo sapiens)
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GPNICTTRGVSSCQQCLAVSPMCAWCSDEALPLGSPRCDLKENLLKDNCA
PESIEFPVSEARVLEDRPLSDKGSGDSSQVTQVSPQRIALRLRPDDSKNF
SIQVRQVEDYPVDIYYLMDLSYSMKDDLWSIQNLGTKLATQMRKLTSNLR
IGFGAFVDKPVSPYMYISPPEALENPCYDMKTTCLPMFGYKHVLTLTDQV
TRFNEEVKKQSVSRNRDAPEGGFDAIMQATVCDEKIGWRNDASHLLVFTT
DAKTHIALDGRLAGIVQPNDGQCHVGSDNHYSASTTMDYPSLGLMTEKLS
QKNINLIFAVTENVVNLYQNYSELIPGTTVGVLSMDSSNVLQLIVDAYGK
IRSKVELEVRDLPEELSLSFNATCLNNEVIPGLKSCMGLKIGDTVSFSIE
AKVRGCPQEKEKSFTIKPVGFKDSLIVQVTFDCDCACQAQAEPNSHRCNN
GNGTFECGVCRCGPGW |
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| Ligand ID | NJF |
| InChI | InChI=1S/C18H24N4O3/c19-18(20)14-3-1-13(2-4-14)16-10-15(25-21-16)11-22-7-5-12(6-8-22)9-17(23)24/h1-4,12,15H,5-11H2,(H3,19,20)(H,23,24)/t15-/m0/s1 |
| InChIKey | DSCOBQPYUCWBKA-HNNXBMFYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(ccc1C2=NOC(C2)CN3CCC(CC3)CC(=O)O)C(=N)N | | CACTVS 3.385 | NC(=N)c1ccc(cc1)C2=NO[C@H](CN3CCC(CC3)CC(O)=O)C2 | | CACTVS 3.385 | NC(=N)c1ccc(cc1)C2=NO[CH](CN3CCC(CC3)CC(O)=O)C2 | | OpenEye OEToolkits 2.0.7 | [H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCC(CC3)CC(=O)O)/N | | ACDLabs 12.01 | O=C(O)CC1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N |
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| Formula | C18 H24 N4 O3 |
| Name | (1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7ukt Chain B Residue 2005
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