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BioLiP

PDB CCD ID: Y2R
Number of entries in BioLiP: 1
Chemical formula: C29 H33 N3 O2 S2
InChI: InChI=1S/C29H33N3O2S2/c1-19-7-8-24(34-12-11-32(3)4)17-26(19)29(33)31-20(2)21-14-22(27-6-5-13-35-27)16-23(15-21)28-10-9-25(18-30)36-28/h5-10,13-17,20H,11-12,18,30H2,1-4H3,(H,31,33)
InChIKey: LNRHXFDDRMUVPS-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
ACDLabs 12.01NCc1ccc(s1)c1cc(cc(c1)c1cccs1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
OpenEye OEToolkits 2.0.7Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3ccc(s3)CN)c4cccs4)OCCN(C)C
CACTVS 3.385C[CH](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4
CACTVS 3.385C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(cc(c2)c3sc(CN)cc3)c4sccc4
Name:N-{(1R)-1-[(3P,5P)-3-[5-(aminomethyl)thiophen-2-yl]-5-(thiophen-2-yl)phenyl]ethyl}-5-[2-(dimethylamino)ethoxy]-2-methylbenzamide
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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