Structural Complex
Chemical ID: JJH
IUPAC Name: cadazolid
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C1OCCN1c1ccc(OCC2CCN(c3ccc4c(=O)ccn(C5CC5)c4c3)CC2)cc1
InChI: InChI=1S/C27H29N3O4/c31-26-11-14-29(20-1-2-20)25-17-22(5-8-24(25)26)28-12-9-19(10-13-28)18-34-23-6-3-21(4-7-23)30-15-16-33-27(30)32/h3-8,11,14,17,19-20H,1-2,9-10,12-13,15-16,18H2
InChI Key: XGHLCPDHCGXAFL-UHFFFAOYSA-N
Physiochemical Descriptor:
Formula: C29 H29 F2 N3 O8
Molecular weight: 585.553
Hydrogen Bond Acceptor: 10
Hydrogen Bond Donor: 3
Rotatable Bonds: 10
Heavy Atoms: 42
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.7 1-cyclopropyl-6-fluoranyl-7-[4-[[2-fluoranyl-4-[(5~{R})-5-(hydroxymethyl)-2-oxidanylidene-1,3-oxazolidin-3-yl]phenoxy]methyl]-4-oxidanyl-piperidin-1-yl]-4-oxidanylidene-quinoline-3-carboxylic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C29H29F2N3O8/c30-21-10-19-23(33(16-1-2-16)13-20(26(19)36)27(37)38)11-24(21)32-7-5-29(40,6-8-32)15-41-25-4-3-17(9-22(25)31)34-12-18(14-35)42-28(34)39/h3-4,9-11,13,16,18,35,40H,1-2,5-8,12,14-15H2,(H,37,38)/t18-/m1/s1
InChIKey InChI 1.03 XWFCFMXQTBGXQW-GOSISDBHSA-N
SMILES_CANONICAL CACTVS 3.385 OC[C@H]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2
SMILES CACTVS 3.385 OC[CH]1CN(C(=O)O1)c2ccc(OCC3(O)CCN(CC3)c4cc5N(C=C(C(O)=O)C(=O)c5cc4F)C6CC6)c(F)c2
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(cc1N2C[C@@H](OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(cc1N2CC(OC2=O)CO)F)OCC3(CCN(CC3)c4cc5c(cc4F)C(=O)C(=CN5C6CC6)C(=O)O)O
Chemical Database Mapping
Database Reference ID
DrugBank DB11847
PubChem 44242317
SureChEMBL SCHEMBL541618
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