BioLiP

PDB

BioLiP

PDB CCD ID:

R0L

Number of entries in BioLiP:

Chemical formula:

C15 H13 F N4 O3

InChI:

InChI=1S/C15H13FN4O3/c16-8-1-2-9-10(5-8)19-13-12(9)14(18-7-17-13)20-3-4-23-11(6-20)15(21)22/h1-2,5,7,11H,3-4,6H2,(H,21,22)(H,17,18,19)/t11-/m1/s1

InChIKey:

LNMHSQWGJNVQMD-LLVKDONJSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCO[C@H](C4)C(=O)O
ACDLabs 12.01	O=C(O)C1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
CACTVS 3.385	OC(=O)[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7	c1cc2c(cc1F)[nH]c3c2c(ncn3)N4CCOC(C4)C(=O)O
CACTVS 3.385	OC(=O)[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23

Name:

(2R)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholine-2-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).