A4L
Summary
| Name: | 9-[(5-(ACETYLAMINO)-6-{[(1S,4R)-8-AMINO-4-[((2R)-6-AMINO-2-{2-[(1S)-5-AMINO-1-FORMYLPENTYL]HYDRAZINO}HEXANOYL)AMINO]-1-(4-AMINOBUTYL)-2,3-DIOXOOCTYL]AMINO}-6-OXOHEXYL)AMINO]-6-CHLORO-2-METHOXYACRIDINIUM |
| Formula: | C46 H73 Cl N11 O7 |
| Formal charge: | 1 |
| Formula weight: | 927.594 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N~2~-acetyl-N-[8-amino-4-({6-amino-2-[2-(5-amino-1-formylpentyl)hydrazino]hexanoyl}amino)-1-(4-aminobutyl)-2,3-dioxooctyl]-N~6~-(6-chloro-2-methoxyacridinium-9-yl)-D-lysinamide |
| OpenEye OEToolkits | 1.5.0 | (2R)-2-acetamido-6-[(6-chloro-2-methoxy-acridin-10-ium-9-yl)amino]-N-[(5R,8S)-1,12-diamino-8-[[(2S)-6-amino-2-[2-[(2S)-6-amino-1-oxo-hexan-2-yl]hydrazinyl]hexanoyl]amino]-6,7-dioxo-dodecan-5-yl]hexanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=CC(NNC(C(=O)NC(C(=O)C(=O)C(NC(=O)C(NC(=O)C)CCCCNc2c1cc(OC)ccc1[nH+]c3c2ccc(Cl)c3)CCCCN)CCCCN)CCCCN)CCCCN |
| SMILES_CANONICAL | CACTVS | 3.341 | COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[C@@H](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1 |
| SMILES | CACTVS | 3.341 | COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[CH](NC(C)=O)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O)c2c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(=O)N[C@H](CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)N[C@H](CCCCN)C(=O)C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NN[C@@H](CCCCN)C=O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(=O)NC(CCCCNc1c2ccc(cc2[nH+]c3c1cc(cc3)OC)Cl)C(=O)NC(CCCCN)C(=O)C(=O)C(CCCCN)NC(=O)C(CCCCN)NNC(CCCCN)C=O |
| InChI | InChI | 1.03 | InChI=1S/C46H72ClN11O7/c1-30(60)53-39(16-7-12-26-52-42-34-20-18-31(47)27-41(34)54-36-21-19-33(65-2)28-35(36)42)45(63)55-37(14-4-9-23-49)43(61)44(62)38(15-5-10-24-50)56-46(64)40(17-6-11-25-51)58-57-32(29-59)13-3-8-22-48/h18-21,27-29,32,37-40,57-58H,3-17,22-26,48-51H2,1-2H3,(H,52,54)(H,53,60)(H,55,63)(H,56,64)/p+1/t32?,37?,38?,39-,40?/m1/s1 |
| InChIKey | InChI | 1.03 | UBQMMWHASWFFFO-QDCRQMTFSA-O |
