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BioLiP

PDB CCD ID: 00Y
Number of entries in BioLiP: 0
Chemical formula: C9 H17 N5 O S
InChI: InChI=1S/C9H17N5OS/c10-6(2-1-3-14-9(11)12)7(15)8-13-4-5-16-8/h4-7,15H,1-3,10H2,(H4,11,12,14)/t6-,7-/m0/s1
InChIKey: IWSANKKIFMAJIF-BQBZGAKWSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01OC(c1nccs1)C(N)CCCNC(=[N@H])N
CACTVS 3.370N[CH](CCCNC(N)=N)[CH](O)c1sccn1
OpenEye OEToolkits 1.7.0c1csc(n1)C(C(CCCNC(=N)N)N)O
CACTVS 3.370N[C@@H](CCCNC(N)=N)[C@H](O)c1sccn1
OpenEye OEToolkits 1.7.0c1csc(n1)[C@H]([C@H](CCCNC(=N)N)N)O
Name:1-[(4S,5S)-4-amino-5-hydroxy-5-(1,3-thiazol-2-yl)pentyl]guanidine
ZINC: ZINC000098207729
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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