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BioLiP

PDB CCD ID: C58
Number of entries in BioLiP: 3
Chemical formula: C24 H25 N5 S
InChI: InChI=1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1
InChIKey: NRHASZRDWOUMFD-SFHVURJKSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N
CACTVS 3.370N[CH](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
CACTVS 3.370N[C@H](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
ACDLabs 12.01n1ccc(cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5ccccc5
OpenEye OEToolkits 1.7.6c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N
Name:(2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine
ChEMBL: CHEMBL3732675
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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