IVZ
Summary
| Name: | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
| Formula: | C26 H26 N8 O5 |
| Formal charge: | 0 |
| Formula weight: | 530.535 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{R})-2-azanyl-5-[[2-[[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]methyl]-1~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C26H26N8O5/c1-33-23-22(24(36)32-26(33)39)34(13-14-5-3-2-4-6-14)20(31-23)12-19-29-17-9-7-15(11-18(17)30-19)28-21(35)10-8-16(27)25(37)38/h2-7,9,11,16H,8,10,12-13,27H2,1H3,(H,28,35)(H,29,30)(H,37,38)(H,32,36,39)/t16-/m1/s1 |
| InChIKey | InChI | 1.06 | YQQGCBNTUKQEBJ-MRXNPFEDSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O)CC[C@@H](N)C(O)=O)cc5n4)nc12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5ccc(NC(=O)CC[CH](N)C(O)=O)cc5n4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)CC[C@H](C(=O)O)N)Cc5ccccc5)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)Cc3[nH]c4ccc(cc4n3)NC(=O)CCC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O |
