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BioLiP

PDB CCD ID: 1P6
Number of entries in BioLiP: 1
Chemical formula: C18 H16 F N7
InChI: InChI=1S/C18H16FN7/c1-11(12-3-5-13(19)6-4-12)24-15-9-14(22-10-23-15)16-17(20)25-26-8-2-7-21-18(16)26/h2-11H,1H3,(H2,20,25)(H,22,23,24)/t11-/m0/s1
InChIKey: PNFXHJHLWYEAPD-NSHDSACASA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.0C[C@@H](c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
ACDLabs 11.02Fc1ccc(cc1)C(Nc4ncnc(c2c3ncccn3nc2N)c4)C
OpenEye OEToolkits 1.7.0CC(c1ccc(cc1)F)Nc2cc(ncn2)c3c(nn4c3nccc4)N
CACTVS 3.352C[CH](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
CACTVS 3.352C[C@H](Nc1cc(ncn1)c2c(N)nn3cccnc23)c4ccc(F)cc4
Name:3-(6-{[(1S)-1-(4-fluorophenyl)ethyl]amino}pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
ZINC: ZINC000044674034
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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