8SB
Summary
| Name: | (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
| Formula: | C35 H40 Cl N5 O7 |
| Formal charge: | 0 |
| Formula weight: | 678.174 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.6 | (3~{S},7~{R},10~{R},13~{S})-4-[[(3~{R},7~{S},10~{S},13~{R})-4-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-en-13-yl]carbonyl]-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C35H40ClN5O7/c1-19(42)37-26(18-22-4-2-3-5-25(22)36)31(43)38-16-14-20-6-8-23-10-12-27(40(23)33(45)29(20)38)32(44)39-17-15-21-7-9-24-11-13-28(35(47)48)41(24)34(46)30(21)39/h2-9,20-21,23-24,26-30H,10-18H2,1H3,(H,37,42)(H,47,48)/t20-,21+,23-,24+,26+,27-,28+,29-,30+/m1/s1 |
| InChIKey | InChI | 1.03 | VTQUUKLGUPHTFW-IDZQPSAXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@H]3C=C[C@@H]4CC[C@@H](N4C(=O)[C@H]23)C(=O)N5CC[C@@H]6C=C[C@H]7CC[C@H](N7C(=O)[C@@H]56)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CC[CH]3C=C[CH]4CC[CH](N4C(=O)[CH]23)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CC(=O)N[C@@H](Cc1ccccc1Cl)C(=O)N2CC[C@@H]3[C@@H]2C(=O)N4[C@@H](CC[C@@H]4C(=O)N5CC[C@H]6[C@H]5C(=O)N7[C@H](CC[C@H]7C(=O)O)C=C6)C=C3 |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(=O)NC(Cc1ccccc1Cl)C(=O)N2CCC3C2C(=O)N4C(CCC4C(=O)N5CCC6C5C(=O)N7C(CCC7C(=O)O)C=C6)C=C3 |
