YUU
Summary
Name: | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid |
Formula: | C23 H28 N6 O4 |
Formal charge: | 0 |
Formula weight: | 452.506 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | 7-[(1~{S})-1-[2-(aminomethyl)-6-oxidanylidene-5-oxa-7-azaspiro[3.4]octan-7-yl]ethyl]-3-[1-(2-azanylethyl)pyrazol-4-yl]-1~{H}-indole-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C23H28N6O4/c1-13(29-12-23(33-22(29)32)7-14(8-23)9-25)16-3-2-4-17-18(20(21(30)31)27-19(16)17)15-10-26-28(11-15)6-5-24/h2-4,10-11,13-14,27H,5-9,12,24-25H2,1H3,(H,30,31)/t13-,14-,23-/m0/s1 |
InChIKey | InChI | 1.06 | WNYMZZVVYNTADX-QIPPXTIRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | C[C@H](N1C[C@]2(C[C@@H](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5 |
SMILES | CACTVS | 3.385 | C[CH](N1C[C]2(C[CH](CN)C2)OC1=O)c3cccc4c3[nH]c(C(O)=O)c4c5cnn(CCN)c5 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(c1cccc2c1[nH]c(c2c3cnn(c3)CCN)C(=O)O)N4CC5(CC(C5)CN)OC4=O |