Obsolete: 2VO
Summary
| Name: | Phytochromobilin, bound form |
| Formula: | C33 H40 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 588.694 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 1.7.6 | 3-[5-[(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-yl)methyl]-2-[[5-[(Z)-[(3R,4R)-3-ethyl-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]methyl]-4-methyl-1H-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | 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/h8,14,19-20,34-35H,2,7,9-13,15H2,1,3-6H3,(H,37,42)(H,38,39)(H,40,41)/b27-14-/t19-,20-/m1/s1 |
| InChIKey | InChI | 1.03 | OTCFLTZTYFVISX-GBQRZCIWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@@H]1[C@@H](C)C(=O)N\C1=C/c2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C |
| SMILES | CACTVS | 3.385 | CC[CH]1[CH](C)C(=O)NC1=Cc2[nH]c(Cc3[nH]c(CC4=NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)c(CCC(O)=O)c2C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC[C@@H]\1[C@H](C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C)C |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCC1C(C(=O)NC1=Cc2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4=NC(=O)C(=C4C)C=C)C)CCC(=O)O)CCC(=O)O)C)C |
