IWA
Summary
| Name: | (2R)-2-azanyl-5-[[2-[3-methyl-2,6-bis(oxidanylidene)-7-(phenylmethyl)purin-8-yl]sulfanyl-3H-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
| Formula: | C25 H24 N8 O5 S |
| Formal charge: | 0 |
| Formula weight: | 548.574 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]sulfanyl-3~{H}-benzimidazol-5-yl]amino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C25H24N8O5S/c1-32-20-19(21(35)31-24(32)38)33(12-13-5-3-2-4-6-13)25(30-20)39-23-28-16-9-7-14(11-17(16)29-23)27-18(34)10-8-15(26)22(36)37/h2-7,9,11,15H,8,10,12,26H2,1H3,(H,27,34)(H,28,29)(H,36,37)(H,31,35,38)/t15-/m1/s1 |
| InChIKey | InChI | 1.06 | XIOGIICTCSCBAE-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[C@@H](N)C(O)=O)ccc5n4)nc12 |
| SMILES | CACTVS | 3.385 | CN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Sc4[nH]c5cc(NC(=O)CC[CH](N)C(O)=O)ccc5n4)nc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CC[C@H](C(=O)O)N)Cc5ccccc5)C(=O)NC1=O |
| SMILES | OpenEye OEToolkits | 2.0.7 | CN1c2c(n(c(n2)Sc3[nH]c4cc(ccc4n3)NC(=O)CCC(C(=O)O)N)Cc5ccccc5)C(=O)NC1=O |
