BioLiP

PDB

BioLiP

PDB CCD ID:

FI4

Number of entries in BioLiP:

Chemical formula:

C20 H16 Cl F2 N5 O2

InChI:

InChI=1S/C20H16ClF2N5O2/c1-10(29)9-24-18-16-17(12-4-2-3-5-13(12)21)27-28-19(16)26-20(25-18)30-15-7-6-11(22)8-14(15)23/h2-8,10,29H,9H2,1H3,(H2,24,25,26,27,28)/t10-/m0/s1

InChIKey:

ULOWCFSJXCABBL-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.341	C[C@H](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
CACTVS 3.341	C[CH](O)CNc1nc(Oc2ccc(F)cc2F)nc3[nH]nc(c4ccccc4Cl)c13
ACDLabs 10.04	Fc4ccc(Oc1nc2c(c(n1)NCC(O)C)c(nn2)c3ccccc3Cl)c(F)c4
OpenEye OEToolkits 1.5.0	CC(CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O
OpenEye OEToolkits 1.5.0	C[C@@H](CNc1c2c(n[nH]c2nc(n1)Oc3ccc(cc3F)F)c4ccccc4Cl)O

Name:

(2S)-1-{[3-(2-chlorophenyl)-6-(2,4-difluorophenoxy)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}propan-2-ol

ZINC:

ZINC000058631472

Reference:

Chengxin Zhang, Xi Zhang, Lydia 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).