7KQ
Summary
| Name: | (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione |
| Formula: | C31 H31 N5 O5 S |
| Formal charge: | 0 |
| Formula weight: | 585.673 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (5R)-5-[(1-aminoisoquinolin-6-yl)amino]-19-(cyclopropylsulfonyl)-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1~6,10~]henicosa-1(20),6(21),7,9,16,18-hexaene-4,14-dione |
| OpenEye OEToolkits | 2.0.6 | (5~{R})-5-[(1-azanylisoquinolin-6-yl)amino]-19-cyclopropylsulfonyl-3-methyl-13-oxa-3,15-diazatricyclo[14.3.1.1^{6,10}]henicosa-1(19),6,8,10(21),16(20),17-hexaene-4,14-dione |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | c21ccnc(c1ccc(c2)NC4c3cccc(c3)CCOC(Nc5cc(CN(C4=O)C)c(cc5)S(C6CC6)(=O)=O)=O)N |
| InChI | InChI | 1.03 | InChI=1S/C31H31N5O5S/c1-36-18-22-17-24(6-10-27(22)42(39,40)25-7-8-25)35-31(38)41-14-12-19-3-2-4-21(15-19)28(30(36)37)34-23-5-9-26-20(16-23)11-13-33-29(26)32/h2-6,9-11,13,15-17,25,28,34H,7-8,12,14,18H2,1H3,(H2,32,33)(H,35,38)/t28-/m1/s1 |
| InChIKey | InChI | 1.03 | UCRGDFCSSTYSRG-MUUNZHRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CN1Cc2cc(NC(=O)OCCc3cccc(c3)[C@@H](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6 |
| SMILES | CACTVS | 3.385 | CN1Cc2cc(NC(=O)OCCc3cccc(c3)[CH](Nc4ccc5c(N)nccc5c4)C1=O)ccc2[S](=O)(=O)C6CC6 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)[C@H](C1=O)Nc5ccc6c(c5)ccnc6N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CN1Cc2cc(ccc2S(=O)(=O)C3CC3)NC(=O)OCCc4cccc(c4)C(C1=O)Nc5ccc6c(c5)ccnc6N |
