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BioLiP

PDB CCD ID: VN1
Number of entries in BioLiP: 8
Chemical formula: C22 H33 N9 O2
InChI: InChI=1S/C22H33N9O2/c1-4-15(2)21(18-13-30(28-27-18)10-6-5-9-23)31-12-17(26-29-31)14-33-19-8-7-16(22(24)25)11-20(19)32-3/h7-8,11-13,15,21H,4-6,9-10,14,23H2,1-3H3,(H3,24,25)/t15-,21-/m0/s1
InChIKey: DNIWQYWTKVVYDZ-BTYIYWSLSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCC(C)C(c1cn(nn1)CCCCN)n2cc(nn2)COc3ccc(cc3OC)C(=N)N
OpenEye OEToolkits 2.0.7[H]/N=C(\c1ccc(c(c1)OC)OCc2cn(nn2)[C@H](c3cn(nn3)CCCCN)[C@@H](C)CC)/N
ACDLabs 12.01CC(C(c1cn(CCCCN)nn1)n2cc(nn2)COc3c(cc(/C(N)=N)cc3)OC)CC
CACTVS 3.385CC[C@H](C)[C@H](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
CACTVS 3.385CC[CH](C)[CH](n1cc(COc2ccc(cc2OC)C(N)=N)nn1)c3cn(CCCCN)nn3
Name:4-[(1-{(1S,2S)-1-[1-(4-aminobutyl)-1H-1,2,3-triazol-4-yl]-2-methylbutyl}-1H-1,2,3-triazol-4-yl)methoxy]-3-methoxybenzene-1-carboximidamide
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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