| PDB CCD ID: | A1BEA |
| Number of entries in BioLiP: | 4 |
| Chemical formula: | C60 H80 F3 N11 O6 S |
| InChI: | InChI=1S/C60H80F3N11O6S/c1-35(2)50(71-19-16-59(31-71)17-20-72(32-59)56(77)53-51(68(53)6)37-10-11-37)54(75)66-45-27-48-65-46(30-81-48)38-12-15-47-41(25-38)43(28-58(4,5)34-80-57(78)44-9-8-18-74(67-44)55(45)76)52(73(47)33-60(61,62)63)42-26-40(29-64-49(42)36(3)79-7)70-23-21-69(22-24-70)39-13-14-39/h12,15,25-26,29-30,35-37,39,44-45,50-51,53,67H,8-11,13-14,16-24,27-28,31-34H2,1-7H3,(H,66,75)/t36-,44?,45?,50?,51?,53?,59+,68+/m1/s1 |
| InChIKey: | ILULIGPRCUMTCR-NWDRJNHGSA-N |
| SMILES: | | Software | SMILES |
|---|
| OpenEye OEToolkits 3.1.0.0 | 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)C1C(N1C)C1CC1 | | CACTVS 3.385 | CO[CH](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[CH]5CCC[N](N5)C(=O)[CH](Cc6scc4n6)NC(=O)[CH](C(C)C)N7CC[C]8(CCN(C8)C(=O)[CH]9[CH](C%10CC%10)N9C)C7)N%11CCN(CC%11)C%12CC%12 | | OpenEye OEToolkits 3.1.0.0 | 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]1[C@H](N1C)C1CC1)OC | | ACDLabs 14.52 | CN1C(C2CC2)C1C(=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 | | CACTVS 3.385 | CO[C@@H](C)c1ncc(cc1c2n(CC(F)(F)F)c3ccc4cc3c2CC(C)(C)COC(=O)[C@@H]5CCC[N@](N5)C(=O)[C@H](Cc6scc4n6)NC(=O)[C@H](C(C)C)N7CC[C@]8(CCN(C8)C(=O)[C@H]9[C@@H](C%10CC%10)N9C)C7)N%11CCN(CC%11)C%12CC%12 |
|
| Name: | (2R)-2-{(5S)-7-[(2R,3R)-3-cyclopropyl-1-methylaziridine-2-carbonyl]-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) |
