Structure of PDB 1v2r Chain T Binding Site BS02 |
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| Ligand ID | ANH |
| InChI | InChI=1S/C20H24N4O5S/c1-13-6-8-16(9-7-13)30(27,28)23-12-18(25)24-17(20(26)29-2)11-14-4-3-5-15(10-14)19(21)22/h3-10,17,23H,11-12H2,1-2H3,(H3,21,22)(H,24,25)/t17-/m0/s1 |
| InChIKey | YAEIKQDHLCFGAA-KRWDZBQOSA-N |
| SMILES | | Software | SMILES |
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| ACDLabs 10.04 | O=S(=O)(c1ccc(cc1)C)NCC(=O)NC(C(=O)OC)Cc2cc(ccc2)C(=[N@H])N | | OpenEye OEToolkits 1.5.0 | Cc1ccc(cc1)S(=O)(=O)NCC(=O)NC(Cc2cccc(c2)C(=N)N)C(=O)OC | | CACTVS 3.341 | COC(=O)[CH](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2 | | OpenEye OEToolkits 1.5.0 | Cc1ccc(cc1)S(=O)(=O)NCC(=O)N[C@@H](Cc2cccc(c2)C(=N)N)C(=O)OC | | CACTVS 3.341 | COC(=O)[C@H](Cc1cccc(c1)C(N)=N)NC(=O)CN[S](=O)(=O)c2ccc(C)cc2 |
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| Formula | C20 H24 N4 O5 S |
| Name | METHYL N-[(4-METHYLPHENYL)SULFONYL]GLYCYL-3-[AMINO(IMINO)METHYL]-D-PHENYLALANINATE;
NALPHA-(2-NAPHTHYLSULFONYLGLYCYL)-3-AMIDINO-D,L-PHENYLALANINE-ISOPROPYLESTER |
| ChEMBL | |
| DrugBank | DB01737 |
| ZINC |
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| PDB chain | 1v2r Chain T Residue 800
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