EL5
Summary
| Name: | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid |
| Synonyms: | biliverdin, bound form at Pfr state |
| Formula: | C33 H36 N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 584.662 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid |
| OpenEye OEToolkits | 2.0.7 | 3-[5-[(~{E})-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-2-[(~{Z})-[5-[(~{Z})-[(3~{E},4~{S})-3-ethylidene-4-methyl-5-oxidanylidene-pyrrolidin-2-ylidene]methyl]-3-(3-hydroxy-3-oxopropyl)-4-methyl-pyrrol-2-ylidene]methyl]-4-methyl-1~{H}-pyrrol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C\C=C1C(=C/C2=N/C(=C\c3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C |
| InChI | InChI | 1.06 | InChI=1S/C33H36N4O6/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/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13+,27-14-,29-15-/t19-/m0/s1 |
| InChIKey | InChI | 1.06 | SNHIGJASYQUMKZ-IDFYGOSVSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C\C=C\1[C@H](C)C(=O)NC\1=C\C2=NC(=C\c3[nH]c(\C=C/4NC(=O)C(=C/4C)C=C)c(C)c3CCC(O)=O)/C(=C2C)CCC(O)=O |
| SMILES | CACTVS | 3.385 | CC=C1[CH](C)C(=O)NC1=CC2=NC(=Cc3[nH]c(C=C4NC(=O)C(=C4C)C=C)c(C)c3CCC(O)=O)C(=C2C)CCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C/C=C/1\[C@@H](C(=O)N\C1=C/C2=N/C(=C\c3c(c(c([nH]3)/C=C/4\C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)/C(=C2C)CCC(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC=C1C(C(=O)NC1=CC2=NC(=Cc3c(c(c([nH]3)C=C4C(=C(C(=O)N4)C=C)C)C)CCC(=O)O)C(=C2C)CCC(=O)O)C |
