BioLiP

PDB

BioLiP

PDB CCD ID:

RI7

Number of entries in BioLiP:

Chemical formula:

C17 H17 F N4 O3

InChI:

InChI=1S/C17H17FN4O3/c1-24-14(23)7-11-8-22(4-5-25-11)17-15-12-3-2-10(18)6-13(12)21-16(15)19-9-20-17/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,19,20,21)/t11-/m0/s1

InChIKey:

MJWKGJBWQCLDGE-NSHDSACASA-N

SMILES:

Software	SMILES
ACDLabs 12.01	O=C(OC)CC1CN(CCO1)c1ncnc2[NH]c3cc(F)ccc3c12
OpenEye OEToolkits 2.0.7	COC(=O)CC1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
OpenEye OEToolkits 2.0.7	COC(=O)C[C@H]1CN(CCO1)c2c3c4ccc(cc4[nH]c3ncn2)F
CACTVS 3.385	COC(=O)C[C@H]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23
CACTVS 3.385	COC(=O)C[CH]1CN(CCO1)c2ncnc3[nH]c4cc(F)ccc4c23

Name:

methyl [(2S)-4-(7-fluoro-9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]acetate

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).