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BioLiP

PDB CCD ID: THZ
Number of entries in BioLiP: 0
Chemical formula: C13 H17 N5 O S
InChI: InChI=1S/C13H17N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8H,3-4,7,14H2,(H4,15,16,17)/t8-/m0/s1
InChIKey: MAJHCCQPIDXPAN-QMMMGPOBSA-N
SMILES:
SoftwareSMILES
CACTVS 3.370N[C@@H](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
OpenEye OEToolkits 1.7.0c1ccc2c(c1)nc(s2)C(=O)C(CCCNC(=N)N)N
OpenEye OEToolkits 1.7.0[H]/N=C(/N)\NCCC[C@@H](C(=O)c1nc2ccccc2s1)N
ACDLabs 12.01O=C(c1nc2ccccc2s1)C(N)CCCNC(=[N@H])N
CACTVS 3.370N[CH](CCCNC(N)=N)C(=O)c1sc2ccccc2n1
Name:1-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
ChEMBL: CHEMBL2089125
DrugBank: DB08624
ZINC: ZINC000053683253
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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