|
| Ligand ID | YV2 |
| InChI | InChI=1S/C57H76N8O7/c1-12-63-46-21-20-40-32-42(46)43(50(63)41-18-14-26-58-48(41)37(4)71-11)33-55(5,6)35-72-53(69)44-19-15-27-65(60-44)52(68)45(31-38-16-13-17-39(40)30-38)59-51(67)49(36(2)3)64-29-25-57(54(64)70)24-28-62(34-57)47(66)22-23-56(7,8)61(9)10/h13-14,16-18,20-23,26,30,32,36-37,44-45,49,60H,12,15,19,24-25,27-29,31,33-35H2,1-11H3,(H,59,67)/b23-22+/t37-,44-,45-,49-,57-/m0/s1 |
| InChIKey | UACOSZLRWXNXST-XDTKWSOLSA-N |
| SMILES | | Software | SMILES |
|---|
| OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(N5)C(=O)[C@H](Cc6cccc3c6)NC(=O)[C@H](C(C)C)N7CC[C@@]8(C7=O)CCN(C8)C(=O)/C=C/C(C)(C)N(C)C)(C)C | | CACTVS 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC[N@@](N4)C(=O)[C@H](Cc5cccc3c5)NC(=O)[C@H](C(C)C)N6CC[C@]7(CCN(C7)C(=O)\C=C\C(C)(C)N(C)C)C6=O)c1c8cccnc8[C@H](C)OC | | ACDLabs 12.01 | CN(C)C(C)(C)/C=C/C(=O)N1CCC2(C1)CCN(C2=O)C(C(C)C)C(=O)NC1Cc2cccc(c2)c2ccc3c(c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3CC)c1cccnc1C(C)OC | | OpenEye OEToolkits 2.0.7 | CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(=O)C5CCCN(N5)C(=O)C(Cc6cccc3c6)NC(=O)C(C(C)C)N7CCC8(C7=O)CCN(C8)C(=O)C=CC(C)(C)N(C)C)(C)C | | CACTVS 3.385 | CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5cccc3c5)NC(=O)[CH](C(C)C)N6CC[C]7(CCN(C7)C(=O)C=CC(C)(C)N(C)C)C6=O)c1c8cccnc8[CH](C)OC |
|
| Formula | C57 H76 N8 O7 |
| Name | (2S)-2-{(5S)-7-[(2E)-4-(dimethylamino)-4-methylpent-2-enoyl]-1-oxo-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,8S,10R,14S,21M)-22-ethyl-21-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]-3-methylbutanamide (non-preferred name) |
| ChEMBL | |
| DrugBank | |
| ZINC |
|
| PDB chain | 8g9p Chain D Residue 201
[Download ligand structure]
[Download structure with residue number starting from 1]
[View ligand structure]
|
|
|
