KQ6
Summary
| Name: | Bilin 584 (doubly linked) |
| Synonyms: | (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid |
| Formula: | C33 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 588.694 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2E)-3-(2-{(Z)-[3-(2-carboxyethyl)-5-{(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-2-ylidene]methyl}-5-{[(2R)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-3-yl)prop-2-enoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[(2~{Z})-2-[[5-[[(2~{R})-4-ethyl-3-methyl-5-oxidanylidene-1,2-dihydropyrrol-2-yl]methyl]-4-methyl-3-[(~{E})-3-oxidanyl-3-oxidanylidene-prop-1-enyl]-1~{H}-pyrrol-2-yl]methylidene]-5-[(~{Z})-[(3~{R},4~{R})-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-4-methyl-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CCC1=C(C)C(/C=C2\NC(=O)C(C)C2CC)=N/C1=C\c1[NH]c(CC2NC(=O)C(CC)=C2C)c(C)c1/C=C/C(=O)O |
| InChI | InChI | 1.06 | InChI=1S/C33H40N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h9,11,14-15,19-20,26,34H,7-8,10,12-13H2,1-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b11-9+,27-14-,29-15-/t19-,20-,26-/m1/s1 |
| InChIKey | InChI | 1.06 | KXOMFZIVZHIPRO-GUEBWASOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]/1[C@@H](C)C(=O)NC/1=C/C2=N\C(=C/c3[nH]c(C[C@H]4NC(=O)C(=C4C)CC)c(C)c3/C=C/C(O)=O)C(=C2C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C[CH]4NC(=O)C(=C4C)CC)c(C)c3C=CC(O)=O)C(=C2C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC[C@@H]\1[C@H](C(=O)N/C1=C\C2=N/C(=C\c3c(c(c([nH]3)C[C@@H]4C(=C(C(=O)N4)CC)C)C)/C=C/C(=O)O)/C(=C2C)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)CC4C(=C(C(=O)N4)CC)C)C)C=CC(=O)O)C(=C2C)CCC(=O)O)C |
