PRD_000287
Summary
Name: | N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide |
Synonyms: | 1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form |
Formula: | C26 H38 Cl N7 O7 S |
Formal charge: | 0 |
Fomular weight: | 628.141 |
Component type: | peptide-like |
Polymer sequences: | ANS, GLU, GLY, AR7, 0QE |
Non-polymer components: | |
BIRD class: | Inhibitor |
Represented as: | single molecule |
Families: | FAM_000160 |
Program | Version | Name |
ACDLabs | 12.01 | N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide |
OpenEye OEToolkits | 1.7.2 | 5-[[2-[(6-carbamimidamido-1-chloranyl-2-oxidanyl-hexan-3-yl)amino]-2-oxidanylidene-ethyl]amino]-4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-5-oxidanylidene-pentanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N |
InChI | InChI | 1.03 | InChI=1S/C26H38ClN7O7S/c1-34(2)20-9-3-7-17-16(20)6-4-10-22(17)42(40,41)33-19(11-12-24(37)38)25(39)31-15-23(36)32-18(21(35)14-27)8-5-13-30-26(28)29/h3-4,6-7,9-10,18-19,21,33,35H,5,8,11-15H2,1-2H3,(H,31,39)(H,32,36)(H,37,38)(H4,28,29,30)/t18-,19-,21+/m0/s1 |
InChIKey | InChI | 1.03 | AKFRXQNHCCSRJN-IRFCIJBXSA-N |
SMILES_CANONICAL | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)N[C@@H](CCC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)[C@H](O)CCl |
SMILES | CACTVS | 3.370 | CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=N)[CH](O)CCl |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | [H]/N=C(\\N)/NCCCC(C(CCl)O)NC(=O)CNC(=O)C(CCC(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C |
SMILES | OpenEye OEToolkits | 1.7.2 | CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(CCl)O |