BioLiP

PDB

BioLiP

PDB CCD ID:

A1CX0

Number of entries in BioLiP:

Chemical formula:

C17 H19 F N4 O

InChI:

InChI=1S/C17H19FN4O/c1-10(2)15(8-23)22-17-12-7-14(21-16(12)19-9-20-17)11-5-3-4-6-13(11)18/h3-7,9-10,15,23H,8H2,1-2H3,(H2,19,20,21,22)/t15-/m0/s1

InChIKey:

LNTMWHXTLBBVJU-HNNXBMFYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)[CH](CO)Nc1ncnc2[nH]c(cc12)c3ccccc3F
OpenEye OEToolkits 3.1.0.0	CC(C)C(CO)Nc1c2cc([nH]c2ncn1)c3ccccc3F
OpenEye OEToolkits 3.1.0.0	CC(C)[C@H](CO)Nc1c2cc([nH]c2ncn1)c3ccccc3F
ACDLabs 14.52	CC(C)C(CO)Nc1ncnc2[NH]c(cc21)c1ccccc1F
CACTVS 3.385	CC(C)[C@H](CO)Nc1ncnc2[nH]c(cc12)c3ccccc3F

Name:

(2R)-2-{[(6P)-6-(2-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-3-methylbutan-1-ol

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).