Structure of PDB 7ni1 Chain C Binding Site BS03 |
| >7ni1 Chain C (length=464) Species: 9606 (Homo sapiens)
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NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQ
INALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPF
DNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATE
LKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTY
RSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSR
VFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRI
GLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARK
LMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFW
WENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVN
CSTLPALNLASWRE |
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| Ligand ID | UEB |
| InChI | InChI=1S/C20H18N4OS/c21-17(13-6-2-1-3-7-13)15-9-5-4-8-14(15)12-24-16-10-11-22-18(16)19(25)23-20(24)26/h1-11,17,22H,12,21H2,(H,23,25,26)/t17-/m1/s1 |
| InChIKey | JABFRGYJMKKWKF-QGZVFWFLSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)[C@H](c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C(c2ccccc2CN3c4cc[nH]c4C(=O)NC3=S)N | | CACTVS 3.385 | N[C@H](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34 | | CACTVS 3.385 | N[CH](c1ccccc1)c2ccccc2CN3C(=S)NC(=O)c4[nH]ccc34 |
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| Formula | C20 H18 N4 O S |
| Name | (S)-1-(2-(amino(phenyl)methyl)benzyl)-2-thioxo-1,2,3,5-tetrahydro-4H-pyrrolo[3,2-d]pyrimidin-4-one;
1-[[2-[(~{R})-azanyl(phenyl)methyl]phenyl]methyl]-2-sulfanylidene-5~{H}-pyrrolo[3,2-d]pyrimidin-4-one |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 7ni1 Chain C Residue 606
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| Enzyme Commision number |
1.11.2.2: myeloperoxidase. |
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