BioLiP

PDB

BioLiP

PDB CCD ID:

QYO

Number of entries in BioLiP:

Chemical formula:

C15 H15 F N4 O

InChI:

InChI=1S/C15H15FN4O/c16-8-1-4-11-12(5-8)20-15-13(11)14(17-7-18-15)19-9-2-3-10(21)6-9/h1,4-5,7,9-10,21H,2-3,6H2,(H2,17,18,19,20)/t9-,10+/m1/s1

InChIKey:

JNVGUGBOYHSUKL-ZJUUUORDSA-N

SMILES:

Software	SMILES
CACTVS 3.385	O[CH]1CC[CH](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCC(C4)O
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CC[C@@H](C4)O
CACTVS 3.385	O[C@H]1CC[C@H](C1)Nc2ncnc3[nH]c4cc(F)ccc4c23
ACDLabs 12.01	OC1CCC(C1)Nc1ncnc2[NH]c3cc(F)ccc3c12

Name:

(1S,3R)-3-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclopentan-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).