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BioLiP Library

PDB CCD ID: DF1
Number of entries in BioLiP: 1
Chemical formula: C21 H20 N4 O
InChI: InChI=1S/C21H20N4O/c1-14(26)12-22-20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)25-21(18)24-13-23-20/h2-11,13-14,26H,12H2,1H3,(H2,22,23,24,25)/t14-/m1/s1
InChIKey: VBASHTSSQNDDAS-CQSZACIVSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0C[C@H](CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
OpenEye OEToolkits 1.5.0CC(CNc1c2c(c([nH]c2ncn1)c3ccccc3)c4ccccc4)O
CACTVS 3.341C[C@@H](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
CACTVS 3.341C[CH](O)CNc1ncnc2[nH]c(c3ccccc3)c(c4ccccc4)c12
ACDLabs 10.04n1c3c(c(nc1)NCC(O)C)c(c(c2ccccc2)n3)c4ccccc4
Name:(2R)-1-[(5,6-DIPHENYL-7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)AMINO]PROPAN-2-OL
DrugBank: DB07647
ZINC: ZINC000006416413
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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