LU7
Summary
| Name: | N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide |
| Synonyms: | Argiotoxin 636 |
| Formula: | C29 H52 N10 O6 |
| Formal charge: | 0 |
| Formula weight: | 636.787 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N~1~-{5-[(3-{[3-(L-arginylamino)propyl]amino}propyl)amino]pentyl}-N~2~-[(2,4-dihydroxyphenyl)acetyl]-L-aspartamide |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-~{N}-[5-[3-[3-[[(2~{S})-2-azanyl-5-carbamimidamido-pentanoyl]amino]propylamino]propylamino]pentyl]-2-[2-[2,4-bis(oxidanyl)phenyl]ethanoylamino]butanediamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | Oc1cc(O)ccc1CC(=O)NC(CC(N)=O)C(=O)NCCCCCNCCCNCCCNC(=O)C(N)CCCN\C(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C29H52N10O6/c30-22(7-4-15-38-29(32)33)27(44)36-16-6-13-35-12-5-11-34-10-2-1-3-14-37-28(45)23(19-25(31)42)39-26(43)17-20-8-9-21(40)18-24(20)41/h8-9,18,22-23,34-35,40-41H,1-7,10-17,19,30H2,(H2,31,42)(H,36,44)(H,37,45)(H,39,43)(H4,32,33,38)/t22-,23-/m0/s1 |
| InChIKey | InChI | 1.03 | FTNICLJXPYLDAH-GOTSBHOMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1ccc(O)cc1O |
| SMILES | CACTVS | 3.385 | N[CH](CCCNC(N)=N)C(=O)NCCCNCCCNCCCCCNC(=O)[CH](CC(N)=O)NC(=O)Cc1ccc(O)cc1O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(\N)/NCCC[C@@H](C(=O)NCCCNCCCNCCCCCNC(=O)[C@H](CC(=O)N)NC(=O)Cc1ccc(cc1O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(c(cc1O)O)CC(=O)NC(CC(=O)N)C(=O)NCCCCCNCCCNCCCNC(=O)C(CCCNC(=N)N)N |
