BioLiP

PDB

BioLiP

PDB CCD ID:

A1A61

Number of entries in BioLiP:

Chemical formula:

C15 H20 N4 O2

InChI:

InChI=1S/C15H20N4O2/c20-8-11-7-15(2-5-21-6-3-15)9-19(11)14-12-1-4-16-13(12)17-10-18-14/h1,4,10-11,20H,2-3,5-9H2,(H,16,17,18)/t11-/m0/s1

InChIKey:

SUOQSJFVCUYJSL-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)CC3CO
CACTVS 3.385	OC[C@@H]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CCOCC4)C[C@H]3CO
CACTVS 3.385	OC[CH]1CC2(CCOCC2)CN1c3ncnc4[nH]ccc34
ACDLabs 14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)CCOCC2

Name:

[(3S)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-8-oxa-2-azaspiro[4.5]decan-3-yl]methanol

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).