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BioLiP

PDB CCD ID: 0GE
Number of entries in BioLiP: 3
Chemical formula: C26 H38 Cl N7 O7 S
InChI: 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: AKFRXQNHCCSRJN-IRFCIJBXSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01ClCC(O)C(NC(=O)CNC(=O)C(NS(=O)(=O)c2cccc1c(cccc12)N(C)C)CCC(=O)O)CCCNC(=[N@H])N
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
CACTVS 3.370CN(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
CACTVS 3.370CN(C)c1cccc2c1cccc2[S](=O)(=O)N[CH](CCC(O)=O)C(=O)NCC(=O)N[CH](CCCNC(N)=N)[CH](O)CCl
OpenEye OEToolkits 1.7.2CN(C)c1cccc2c1cccc2S(=O)(=O)NC(CCC(=O)O)C(=O)NCC(=O)NC(CCCNC(=N)N)C(CCl)O
Name:N-{[5-(dimethylamino)naphthalen-1-yl]sulfonyl}-L-alpha-glutamyl-N-[(2S,3S)-6-carbamimidamido-1-chloro-2-hydroxyhexan-3-yl]glycinamide;
1,5-DANSYL-GLU-GLY-ARG-CHLOROMETHYL KETONE, bound form
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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