BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6X

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O3

InChI:

InChI=1S/C13H16N4O3/c18-6-9-5-13(19-3-4-20-13)7-17(9)12-10-1-2-14-11(10)15-8-16-12/h1-2,8-9,18H,3-7H2,(H,14,15,16)/t9-/m1/s1

InChIKey:

KCPPNACDFMGYSX-SECBINFHSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OCC1CC2(CN1c1ncnc3[NH]ccc31)OCCO2
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC3CO)OCCO4
CACTVS 3.385	OC[C@H]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
CACTVS 3.385	OC[CH]1CC2(CN1c3ncnc4[nH]ccc34)OCCO2
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(C[C@@H]3CO)OCCO4

Name:

[(8R)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-dioxa-7-azaspiro[4.4]nonan-8-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).