PRD_000376
Summary
Name: | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium |
Synonyms: | DAPA |
Formula: | C25 H39 N6 O3 S |
Formal charge: | 1 |
Fomular weight: | 503.681 |
Component type: | peptide-like |
Polymer sequences: | ANS, ARG, EPI |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Families: | FAM_000247 |
Program | Version | Name |
ACDLabs | 10.04 | amino{[(4S)-4-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)-5-(4-ethylpiperidin-1-yl)-5-oxopentyl]amino}methaniminium |
OpenEye OEToolkits | 1.5.0 | [amino-[[(4S)-4-[(5-dimethylaminonaphthalen-1-yl)sulfonylamino]-5-(4-ethylpiperidin-1-yl)-5-oxo-pentyl]amino]methylidene]azanium |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 10.04 | O=C(N1CCC(CC)CC1)C(NS(=O)(=O)c3c2cccc(N(C)C)c2ccc3)CCCNC(=[NH2+])\N |
SMILES_CANONICAL | CACTVS | 3.341 | CC[C@@H]1CCN(CC1)C(=O)[C@H](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C |
SMILES | CACTVS | 3.341 | CC[CH]1CCN(CC1)C(=O)[CH](CCCNC(N)=[NH2+])N[S](=O)(=O)c2cccc3c(cccc23)N(C)C |
InChI | InChI | 1.03 | InChI=1S/C25H38N6O3S/c1-4-18-13-16-31(17-14-18)24(32)21(10-7-15-28-25(26)27)29-35(33,34)23-12-6-8-19-20(23)9-5-11-22(19)30(2)3/h5-6,8-9,11-12,18,21,29H,4,7,10,13-17H2,1-3H3,(H4,26,27,28)/p+1/t21-/m0/s1 |
InChIKey | InChI | 1.03 | IIYZWOIELWZHJV-NRFANRHFSA-O |