Structure of PDB 1jvz Chain B Binding Site BS01 |
| >1jvz Chain B (length=520) Species: 293 (Brevundimonas diminuta)
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SNSWAVAPGKTANGNALLLQNPHLSWTTDYFTYYEAHLVTPDFEIYGATQ
IGLPVIRFAFNQRMGITNTVNGMVGATNYRLTLQDGGYLYDGQVRPFERR
QASYRLRQADGSTVDKPLEIRSSVHGPVFERADGTAVAVRVAGLDRPGML
EQYFDMITAHSFDDYEAAMARMQVPTFNIVYADREGTINYSFNGVAPKRA
EGDIAFWQGNVPGDSSRYLWTETHPLDDLPRVTNPPGGFVQNSNDPPWTP
TWPVTYCPANHPSYLAPQTPHSLRAQQSVRLMSENDDLTLERFMALQFSH
RAVMADRTLPDLIPAALIDPDPEVQAAARLLAAWDRDFTSDSRAALLFEE
WARLFAGQNFAGQAAFATPWSLDKPVSTPYGVRDPKAAVDQLRTAIANTK
RKYGAIDRPFGDASRMILNDVNVPGAAGYGNLGSFRVFTWSDPDENGIRT
PVHGETWVAMIEFSTPVRAYGLMSYGNSRQPGTTHYSDQIERVSRADFRE
LLLRREQVEAAVQERTPFNF |
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| Ligand ID | CEN |
| InChI | InChI=1S/C15H18N2O8S/c1-7(18)25-5-8-6-26-14-11(13(22)17(14)12(8)15(23)24)16-9(19)3-2-4-10(20)21/h11,14H,2-6H2,1H3,(H,16,19)(H,20,21)(H,23,24)/t11-,14-/m1/s1 |
| InChIKey | IXUSDMGLUJZNFO-BXUZGUMPSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.5.0 | CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O | | OpenEye OEToolkits 1.5.0 | CC(=O)OCC1=C(N2C(C(C2=O)NC(=O)CCCC(=O)O)SC1)C(=O)O | | CACTVS 3.341 | CC(=O)OCC1=C(N2[CH](SC1)[CH](NC(=O)CCCC(O)=O)C2=O)C(O)=O | | CACTVS 3.341 | CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CCCC(O)=O)C2=O)C(O)=O | | ACDLabs 10.04 | O=C2N1C(=C(CSC1C2NC(=O)CCCC(=O)O)COC(=O)C)C(=O)O |
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| Formula | C15 H18 N2 O8 S |
| Name | 7BETA-(4CARBOXYBUTANAMIDO) CEPHALOSPORANIC ACID;
GLUTARYL 7-AMINO CEPHALOSPORANIC ACID |
| ChEMBL | |
| DrugBank | |
| ZINC | ZINC000008927232
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| PDB chain | 1jvz Chain B Residue 999
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