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BioLiP

PDB CCD ID: RZT
Number of entries in BioLiP: 1
Chemical formula: C24 H25 Cl N4 O2 S
InChI: InChI=1S/C24H25ClN4O2S/c25-17-4-6-20(7-5-17)31-24(10-8-18(26)9-11-24)23(30)29-19-3-1-2-15(12-19)16-13-21(22(27)28)32-14-16/h1-7,12-14,18H,8-11,26H2,(H3,27,28)(H,29,30)/t18-,24+
InChIKey: YXEQPZNNSMUOEW-OWWJJEGGSA-N
SMILES:
SoftwareSMILES
CACTVS 3.385N[C@H]1CC[C@](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c4)C(N)=N
CACTVS 3.385N[CH]1CC[C](CC1)(Oc2ccc(Cl)cc2)C(=O)Nc3cccc(c3)c4csc(c4)C(N)=N
OpenEye OEToolkits 3.1.0.0c1cc(cc(c1)NC(=O)C2(CCC(CC2)N)Oc3ccc(cc3)Cl)c4cc(sc4)C(=N)N
OpenEye OEToolkits 3.1.0.0[H]/N=C(/c1cc(cs1)c2cccc(c2)NC(=O)C3(CCC(CC3)N)Oc4ccc(cc4)Cl)\N
Name:4-azanyl-~{N}-[3-(5-carbamimidoylthiophen-3-yl)phenyl]-1-(4-chloranylphenoxy)cyclohexane-1-carboxamide
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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