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BioLiP

PDB CCD ID: RWJ
Number of entries in BioLiP: 1
Chemical formula: C19 H25 N5 O2 S
InChI: InChI=1S/C19H25N5O2S/c20-19(21)22-11-5-9-14(23-17(26)12-6-1-2-7-12)16(25)18-24-13-8-3-4-10-15(13)27-18/h3-4,8,10,12,14H,1-2,5-7,9,11H2,(H,23,26)(H4,20,21,22)/t14-/m0/s1
InChIKey: NQABUEUFRXDDFI-AWEZNQCLSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341NC(=N)NCCC[CH](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)NC(=O)C3CCCC3
OpenEye OEToolkits 1.5.0c1ccc2c(c1)nc(s2)C(=O)[C@H](CCCNC(=N)N)NC(=O)C3CCCC3
CACTVS 3.341NC(=N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c2sc3ccccc3n2
ACDLabs 10.04O=C(NC(C(=O)c1nc2ccccc2s1)CCCNC(=[N@H])N)C3CCCC3
Name:CYCLOPENTANECARBOXYLIC ACID [1-(BENZOTHIAZOLE-2-CARBONYL)-4-GUANIDINO-BUTYL]-AMIDE;
RWJ-51084
ChEMBL: CHEMBL164138
DrugBank: DB03251
ZINC: ZINC000012503351
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)(download the PDF file).
  • 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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