| PDB CCD ID: | IVB |
| Number of entries in BioLiP: | 1 |
| Chemical formula: | C28 H32 N2 O5 |
| InChI: | InChI=1S/C28H32N2O5/c1-29(23(32)7-4-18-9-13-34-16-18)20-8-10-28(33)22-14-19-5-6-21(31)25-24(19)27(28,26(20)35-25)11-12-30(22)15-17-2-3-17/h4-7,9,13,16-17,20,22,26,31,33H,2-3,8,10-12,14-15H2,1H3/b7-4+/t20-,22-,26+,27+,28-/m1/s1 |
| InChIKey: | XGZZHZMWIXFATA-UEZBDDGYSA-N |
| SMILES: | | Software | SMILES |
|---|
| CACTVS 3.385 | CN([CH]1CC[C]2(O)[CH]3Cc4ccc(O)c5O[CH]1[C]2(CCN3CC6CC6)c45)C(=O)C=Cc7cocc7 | | OpenEye OEToolkits 2.0.7 | CN([C@@H]1CC[C@]2([C@H]3Cc4ccc(c5c4[C@]2([C@H]1O5)CCN3CC6CC6)O)O)C(=O)/C=C/c7ccoc7 | | OpenEye OEToolkits 2.0.7 | CN(C1CCC2(C3Cc4ccc(c5c4C2(C1O5)CCN3CC6CC6)O)O)C(=O)C=Cc7ccoc7 | | CACTVS 3.385 | CN([C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC6CC6)c45)C(=O)/C=C/c7cocc7 |
|
| Name: | nalfurafine;
~{N}-[(4~{R},4~{a}~{S},7~{R},7~{a}~{R},12~{b}~{S})-3-(cyclopropylmethyl)-4~{a},9-bis(oxidanyl)-1,2,4,5,6,7,7~{a},13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-(furan-3-yl)-~{N}-methyl-propanamide |
| ChEMBL: | CHEMBL267495 |
| DrugBank: | DB13471 |
| ZINC: | ZINC000004393014 |
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