Obsolete: BQG
Summary
| Name: | (2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide |
| Formula: | C63 H80 N11 O10 P S |
| Formal charge: | 0 |
| Formula weight: | 1214.416 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 3.1.0.0 | ~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C63H80N11O10PS/c64-62(65)67-36-20-34-57(85(81,83-46-25-10-3-11-26-46)84-47-27-12-4-13-28-47)73-60(78)51(38-45-39-68-49-30-16-15-29-48(45)49)70-61(79)52(41-82-40-44-23-8-2-9-24-44)71-59(77)50(37-43-21-6-1-7-22-43)69-56(76)33-14-5-19-35-66-55(75)32-18-17-31-54-58-53(42-86-54)72-63(80)74-58/h1-4,6-13,15-16,21-30,45,50-54,57-58,68H,5,14,17-20,31-42H2,(H,66,75)(H,69,76)(H,70,79)(H,71,77)(H,73,78)(H4,64,65,67)(H2,72,74,80)/t45-,50-,51+,52+,53?,54?,57-,58?/m1/s1 |
| InChIKey | InChI | 1.06 | BHJHSDZSFPCDTE-HUFVZHETSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2ccccc12)NC(=O)[C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](COCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | [H]/N=C(\N)/NCCC[C@H](NC(=O)[C@H](C[C@@H]1CNc2c1cccc2)NC(=O)[C@H](COCc3ccccc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5C6C(CS5)NC(=O)N6)P(=O)(Oc7ccccc7)Oc8ccccc8 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(C(=O)NC(COCc2ccccc2)C(=O)NC(CC3CNc4c3cccc4)C(=O)NC(CCCNC(=N)N)P(=O)(Oc5ccccc5)Oc6ccccc6)NC(=O)CCCCCNC(=O)CCCCC7C8C(CS7)NC(=O)N8 |
