BioLiP

PDB

BioLiP

PDB CCD ID:

A1BKP

Number of entries in BioLiP:

Chemical formula:

C16 H14 F N5 S

InChI:

InChI=1S/C16H14FN5S/c1-2-11(16-18-5-6-23-16)21-14-13-10-4-3-9(17)7-12(10)22-15(13)20-8-19-14/h3-8,11H,2H2,1H3,(H2,19,20,21,22)/t11-/m1/s1

InChIKey:

JUVYFMYTTKNOIH-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC[C@H](c1nccs1)Nc2c3c4ccc(cc4[nH]c3ncn2)F
ACDLabs 14.52	Fc1ccc2c3c(ncnc3[NH]c2c1)NC(CC)c1nccs1
CACTVS 3.385	CC[C@@H](Nc1ncnc2[nH]c3cc(F)ccc3c12)c4sccn4
CACTVS 3.385	CC[CH](Nc1ncnc2[nH]c3cc(F)ccc3c12)c4sccn4
OpenEye OEToolkits 3.1.0.0	CCC(c1nccs1)Nc2c3c4ccc(cc4[nH]c3ncn2)F

Name:

7-fluoro-N-[(1R)-1-(1,3-thiazol-2-yl)propyl]-9H-pyrimido[4,5-b]indol-4-amine

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).