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BioLiP

PDB CCD ID: QIN
Number of entries in BioLiP: 1
Chemical formula: C24 H37 N5 O3 S2
InChI: InChI=1S/C24H37N5O3S2/c1-5-6-7-20(25)21(11-17-8-9-33-15-17)27-24(30)18-12-22(26-14-19-10-16(19)2)28-23(13-18)29(3)34(4,31)32/h8-9,12-13,15-16,19-21H,5-7,10-11,14,25H2,1-4H3,(H,26,28)(H,27,30)/t16-,19+,20-,21-/m0/s1
InChIKey: MSSOOXCWRUWADA-CZGNIMDHSA-N
SMILES:
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N(c3nc(NCC1CC1C)cc(C(=O)NC(Cc2ccsc2)C(N)CCCC)c3)C)C
CACTVS 3.341CCCC[CH](N)[CH](Cc1cscc1)NC(=O)c2cc(NC[CH]3C[CH]3C)nc(c2)N(C)[S](C)(=O)=O
OpenEye OEToolkits 1.5.0CCCC[C@@H]([C@H](Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NC[C@H]3C[C@@H]3C)N
OpenEye OEToolkits 1.5.0CCCCC(C(Cc1ccsc1)NC(=O)c2cc(nc(c2)N(C)S(=O)(=O)C)NCC3CC3C)N
CACTVS 3.341CCCC[C@H](N)[C@H](Cc1cscc1)NC(=O)c2cc(NC[C@H]3C[C@@H]3C)nc(c2)N(C)[S](C)(=O)=O
Name:N-[(1S,2S)-2-AMINO-1-(3-THIENYLMETHYL)HEXYL]-2-({[(1S,2S)-2-METHYLCYCLOPROPYL]METHYL}AMINO)-6-[METHYL(METHYLSULFONYL)AMINO]ISONICOTINAMIDE
ZINC: ZINC000014961854
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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