BioLiP

PDB

BioLiP

PDB CCD ID:

RJ9

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N4 O2

InChI:

InChI=1S/C17H17FN4O2/c18-9-5-6-10-13(7-9)22-16-14(10)15(19-8-20-16)21-12-4-2-1-3-11(12)17(23)24/h5-8,11-12H,1-4H2,(H,23,24)(H2,19,20,21,22)/t11-,12+/m0/s1

InChIKey:

VLGDVQRYEOXYDY-NWDGAFQWSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(O)C1CCCCC1Nc1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)NC4CCCCC4C(=O)O
CACTVS 3.385	OC(=O)[CH]1CCCC[CH]1Nc2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385	OC(=O)[C@H]1CCCC[C@H]1Nc2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N[C@@H]4CCCC[C@@H]4C(=O)O

Name:

(1S,2R)-2-[(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)amino]cyclohexane-1-carboxylic acid

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).