A1AZW
(2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name)
| Created: | 2024-07-25 |
| Last modified: | 2025-07-23 |
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Chemical Details | |
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| Formal Charge | 0 |
| Atom Count | 163 |
| Chiral Atom Count | 7 |
| Bond Count | 173 |
| Aromatic Bond Count | 21 |
Chemical Component Summary | |
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| Name | (2R)-2-{(5S)-7-[(2R)-3-cyclopropyl-2-(methylamino)propanoyl]-2,7-diazaspiro[4.4]nonan-2-yl}-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1R)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-21-(2,2,2-trifluoroethyl)-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methylbutanamide (non-preferred name) |
| Systematic Name (OpenEye OEToolkits) | n/a |
| Formula | C60 H82 F3 N11 O6 S |
| Molecular Weight | 1,142.423 |
| Type | NON-POLYMER |
Chemical Descriptors | |||
|---|---|---|---|
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CNC(CC1CC1)C(=O)N1CCC2(CCN(C2)C(C(C)C)C(=O)NC2Cc3nc(cs3)c3ccc4n(CC(F)(F)F)c(c5cc(cnc5C(C)OC)N5CCN(CC5)C5CC5)c(CC(C)(C)COC(=O)C5CCCN(N5)C2=O)c4c3)C1 |
| SMILES | CACTVS | 3.385 | CN[CH](CC1CC1)C(=O)N2CC[C]3(CCN(C3)[CH](C(C)C)C(=O)N[CH]4Cc5scc(n5)c6ccc7n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[CH]8CCC[N](N8)C4=O)c7c6)c9cc(cnc9[CH](C)OC)N%10CCN(CC%10)C%11CC%11)C2 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)NC1Cc2nc(cs2)-c3ccc4c(c3)c(c(n4CC(F)(F)F)c5cc(cnc5C(C)OC)N6CCN(CC6)C7CC7)CC(COC(=O)C8CCCN(C1=O)N8)(C)C)N9CCC1(C9)CCN(C1)C(=O)C(CC1CC1)NC |
| Canonical SMILES | CACTVS | 3.385 | CN[C@H](CC1CC1)C(=O)N2CC[C@]3(CCN(C3)[C@@H](C(C)C)C(=O)N[C@H]4Cc5scc(n5)c6ccc7n(CC(F)(F)F)c(c(CC(C)(C)COC(=O)[C@@H]8CCC[N@](N8)C4=O)c7c6)c9cc(cnc9[C@H](C)OC)N%10CCN(CC%10)C%11CC%11)C2 |
| Canonical SMILES | OpenEye OEToolkits | 2.0.7 | C[C@@H](c1c(cc(cn1)N2CCN(CC2)C3CC3)c4c5c6cc(ccc6n4CC(F)(F)F)-c7csc(n7)C[C@@H](C(=O)N8CCC[C@H](N8)C(=O)OCC(C5)(C)C)NC(=O)[C@H](C(C)C)N9CC[C@@]1(C9)CCN(C1)C(=O)[C@@H](CC1CC1)NC)OC |
| InChI | InChI | 1.06 | InChI=1S/C60H82F3N11O6S/c1-36(2)52(71-19-16-59(32-71)17-20-72(33-59)55(76)46(64-6)25-38-10-11-38)54(75)67-47-28-50-66-48(31-81-50)39-12-15-49-42(26-39)44(29-58(4,5)35-80-57(78)45-9-8-18-74(68-45)56(47)77)53(73(49)34-60(61,62)63)43-27-41(30-65-51(43)37(3)79-7)70-23-21-69(22-24-70)40-13-14-40/h12,15,26-27,30-31,36-38,40,45-47,52,64,68H,8-11,13-14,16-25,28-29,32-35H2,1-7H3,(H,67,75)/t37-,45+,46?,47?,52?,59+/m1/s1 |
| InChIKey | InChI | 1.06 | BGNGNDMOUYSLOR-CGMNUUEASA-N |
