Structure of PDB 7nee Chain A Binding Site BS01 |
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| Ligand ID | U9B |
| InChI | InChI=1S/C16H25N2O4P/c17-9-5-4-8-16(15(19)20)13-18(10-11-23(16,21)22)12-14-6-2-1-3-7-14/h1-3,6-7H,4-5,8-13,17H2,(H,19,20)(H,21,22)/p+2/t16-/m0/s1 |
| InChIKey | ZNSVXALGZJWZDW-INIZCTEOSA-P |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C[NH+]2CCP(=O)(C(C2)(CCCC[NH3+])C(=O)O)O | | CACTVS 3.385 | [NH3+]CCCC[C@]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O | | OpenEye OEToolkits 2.0.7 | c1ccc(cc1)C[N@@H+]2CCP(=O)([C@](C2)(CCCC[NH3+])C(=O)O)O | | CACTVS 3.385 | [NH3+]CCCC[C]1(C[NH+](CC[P]1(O)=O)Cc2ccccc2)C(O)=O |
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| Formula | C16 H27 N2 O4 P |
| Name | (1R,3S)-3-(4-ammoniobutyl)-1-benzyl-1,4-azaphosphinan-1-ium-3-carboxylate 4,4-dioxide;
4-[(1~{R},3~{S})-3-carboxy-4-oxidanyl-4-oxidanylidene-1-(phenylmethyl)-1,4$l^{5}-azaphosphinan-1-ium-3-yl]butylazanium |
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| DrugBank | |
| ZINC |
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| PDB chain | 7nee Chain A Residue 501
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