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BioLiP

PDB CCD ID: ZA6
Number of entries in BioLiP: 1
Chemical formula: C23 H23 N3 O S
InChI: InChI=1S/C23H23N3OS/c1-17(20-14-9-15-28-20)26(2)16-21-24-23(25-27-21)22(18-10-5-3-6-11-18)19-12-7-4-8-13-19/h3-15,17,22H,16H2,1-2H3/t17-/m0/s1
InChIKey: YMVZNLFSCPAPNW-KRWDZBQOSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 2.0.7CC(c1cccs1)N(C)Cc2nc(no2)C(c3ccccc3)c4ccccc4
OpenEye OEToolkits 2.0.7C[C@@H](c1cccs1)N(C)Cc2nc(no2)C(c3ccccc3)c4ccccc4
CACTVS 3.385C[C@H](N(C)Cc1onc(n1)C(c2ccccc2)c3ccccc3)c4sccc4
ACDLabs 12.01CC(N(C)Cc1nc(no1)C(c1ccccc1)c1ccccc1)c1cccs1
CACTVS 3.385C[CH](N(C)Cc1onc(n1)C(c2ccccc2)c3ccccc3)c4sccc4
Name:(1S)-N-{[3-(diphenylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methyl-1-(thiophen-2-yl)ethan-1-amine
ZINC: ZINC000023338508
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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