Structure of PDB 9c0b Chain K Binding Site BS01 |
| >9c0b Chain K (length=524) Species: 562 (Escherichia coli)
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AAKDVKFGNDARVKMLRGVNVLADAVKVTLGPKGRNVVLDKSFGAPTITK
DGVSVAREIELEDKFENMGAQMVKEVASKANDAAGDGTTTATVLAQAIIT
EGLKAVAAGMNPMDLKRGIDKAVTAAVEELKALSVPCSDSKAIAQVGTIS
ANSDETVGKLIAEAMDKVGKEGVITVEDGTGLQDELDVVEGMQFDRGYLS
PYFINKPETGAVELESPFILLADKKISNIREMLPVLEAVAKAGKPLLIIA
EDVEGEALATLVVNTMRGIVKVAAVKAPGFGDRRKAMLQDIATLTGGTVI
SEEIGMELEKATLEDLGQAKRVVINKDTTTIIDGVGEEAAIQGRVAQIRQ
QIEEATSDYDREKLQERVAKLAGGVAVIKVGAATEVEMKEKKARVEDALH
ATRAAVEEGVVAGGGVALIRVASKLADLRGQNEDQNVGIKVALRAMEAPL
RQIVLNCGEEPSVVANTVKGGDGNYGYNAATEEYGNMIDMGILDPTKVTR
SALQYAASVAGLMITTECMVTDLP |
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| Ligand ID | A1AS6 |
| InChI | InChI=1S/C24H19ClN4O5S3/c25-22-11-12-23(35-22)37(32,33)29-18-7-10-21-20(13-18)27-24(34-21)16-3-5-17(6-4-16)28-36(30,31)19-8-1-15(14-26)2-9-19/h1-13,28-29H,14,26H2 |
| InChIKey | VBUCAAQVTLWTNJ-UHFFFAOYSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 2.0.7 | c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(ccc4o3)NS(=O)(=O)c5ccc(s5)Cl | | ACDLabs 12.01 | O=S(=O)(Nc1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)cc2)cc1)c1ccc(Cl)s1 | | CACTVS 3.385 | NCc1ccc(cc1)[S](=O)(=O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(Cl)cc5)cc4n3 |
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| Formula | C24 H19 Cl N4 O5 S3 |
| Name | N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide |
| ChEMBL | |
| DrugBank | |
| ZINC |
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| PDB chain | 9c0b Chain R Residue 601
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