Structure of PDB 7u9f Chain B Binding Site BS04 |
| >7u9f 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 | I7R |
| InChI | InChI=1S/C22H32N6O3/c1-25-6-12-28(13-7-25)22(23)18-4-2-17(3-5-18)20-14-19(31-24-20)15-26-8-10-27(11-9-26)16-21(29)30/h2-5,19,23H,6-16H2,1H3,(H,29,30)/b23-22+/t19-/m0/s1 |
| InChIKey | LKQJVTBJCLEORX-CWJYSFMFSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.385 | CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[C@H](CN4CCN(CC4)CC(O)=O)C3 | | OpenEye OEToolkits 2.0.7 | CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NOC(C3)CN4CCN(CC4)CC(=O)O | | OpenEye OEToolkits 2.0.7 | [H]/N=C(\c1ccc(cc1)C2=NO[C@@H](C2)CN3CCN(CC3)CC(=O)O)/N4CCN(CC4)C | | CACTVS 3.385 | CN1CCN(CC1)C(=N)c2ccc(cc2)C3=NO[CH](CN4CCN(CC4)CC(O)=O)C3 | | ACDLabs 12.01 | O=C(O)CN1CCN(CC1)CC1CC(=NO1)c1ccc(cc1)C(=N)N1CCN(C)CC1 |
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| Formula | C22 H32 N6 O3 |
| Name | (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7u9f Chain B Residue 2005
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