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BioLiP

PDB CCD ID: SMY
Number of entries in BioLiP: 3
Chemical formula: C22 H26 N6 O S
InChI: InChI=1S/C22H26N6OS/c1-14-20-19(12-30-14)25-13-26-21(20)27-6-8-28(9-7-27)22(29)17(23)10-15-11-24-18-5-3-2-4-16(15)18/h2-5,11,13-14,17,24H,6-10,12,23H2,1H3/t14-,17+/m0/s1
InChIKey: JGLUXTFIRPYAQV-WMLDXEAASA-N
SMILES:
SoftwareSMILES
CACTVS 3.370C[C@@H]1SCc2ncnc(N3CCN(CC3)C(=O)[C@H](N)Cc4c[nH]c5ccccc45)c12
ACDLabs 12.01O=C(N3CCN(c1ncnc2c1C(SC2)C)CC3)C(N)Cc5c4ccccc4nc5
OpenEye OEToolkits 1.7.0C[C@H]1c2c(ncnc2N3CCN(CC3)C(=O)[C@@H](Cc4c[nH]c5c4cccc5)N)CS1
OpenEye OEToolkits 1.7.0CC1c2c(ncnc2N3CCN(CC3)C(=O)C(Cc4c[nH]c5c4cccc5)N)CS1
CACTVS 3.370C[CH]1SCc2ncnc(N3CCN(CC3)C(=O)[CH](N)Cc4c[nH]c5ccccc45)c12
Name:(2R)-3-(1H-indol-3-yl)-1-{4-[(5S)-5-methyl-5,7-dihydrothieno[3,4-d]pyrimidin-4-yl]piperazin-1-yl}-1-oxopropan-2-amine
ChEMBL: CHEMBL1235979
ZINC: ZINC000058655518
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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