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BioLiP

PDB CCD ID: 995
Number of entries in BioLiP: 1
Chemical formula: C20 H36 N6 O3 S
InChI: InChI=1S/C20H36N6O3S/c1-12(2)7-8-15(27)26-16(13(3)4)18(29)25-14(6-5-9-24-20(21)22)17(28)19-23-10-11-30-19/h10-14,16,20,24H,5-9,21-22H2,1-4H3,(H,25,29)(H,26,27)/t14-,16-/m0/s1
InChIKey: ZXELQWLUDMEUHS-HOCLYGCPSA-N
SMILES:
SoftwareSMILES
CACTVS 3.341CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1sccn1
OpenEye OEToolkits 1.5.0CC(C)CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)c1nccs1
CACTVS 3.341CC(C)CCC(=O)N[CH](C(C)C)C(=O)N[CH](CCCNC(N)N)C(=O)c1sccn1
ACDLabs 10.04O=C(c1nccs1)C(NC(=O)C(NC(=O)CCC(C)C)C(C)C)CCCNC(N)N
OpenEye OEToolkits 1.5.0CC(C)CCC(=O)NC(C(C)C)C(=O)NC(CCCNC(N)N)C(=O)c1nccs1
Name:4-METHYL-PENTANOIC ACID {1-[4-GUANIDINO-1-(THIAZOLE-2-CARBONYL)-BUTYLCARBAMOYL]-2-METHYL-PROPYL}-AMIDE
DrugBank: DB07299
ZINC: ZINC000038190858
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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