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BioLiP

PDB CCD ID: KCM
Number of entries in BioLiP: 0
Chemical formula: C13 H19 N5 O S
InChI: InChI=1S/C13H19N5OS/c14-8(4-3-7-17-13(15)16)11(19)12-18-9-5-1-2-6-10(9)20-12/h1-2,5-6,8,11,19H,3-4,7,14H2,(H4,15,16,17)/t8-,11-/m0/s1
InChIKey: OQVVRNVVVPTKAS-KWQFWETISA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.6[H]/N=C(/N)\NCCC[C@@H]([C@@H](c1nc2ccccc2s1)O)N
OpenEye OEToolkits 2.0.6c1ccc2c(c1)nc(s2)C(C(CCCNC(=N)N)N)O
CACTVS 3.385N[CH](CCCNC(N)=N)[CH](O)c1sc2ccccc2n1
CACTVS 3.385N[C@@H](CCCNC(N)=N)[C@H](O)c1sc2ccccc2n1
ACDLabs 12.01C(CCCNC(\N)=N)(N)C(c1sc2c(n1)cccc2)O
Name:N-[(4S,5S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]guanidine
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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