BioLiP

PDB

BioLiP

PDB CCD ID:

R0H

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N4 O3

InChI:

InChI=1S/C17H17FN4O3/c1-25-16(24)17(8-23)4-5-22(7-17)15-13-11-3-2-10(18)6-12(11)21-14(13)19-9-20-15/h2-3,6,9,23H,4-5,7-8H2,1H3,(H,19,20,21)/t17-/m1/s1

InChIKey:

OVLJZTWXOSQLFV-QGZVFWFLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	COC(=O)[C@]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7	COC(=O)[C@@]1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO
ACDLabs 12.01	O=C(OC)C1(CCN(C1)c1ncnc2[NH]c3cc(F)ccc3c12)CO
CACTVS 3.385	COC(=O)[C]1(CO)CCN(C1)c2ncnc3[nH]c4cc(F)ccc4c23
OpenEye OEToolkits 2.0.7	COC(=O)C1(CCN(C1)c2c3c4ccc(cc4[nH]c3ncn2)F)CO

Name:

methyl (3R)-1-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)-3-(hydroxymethyl)pyrrolidine-3-carboxylate

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).