BioLiP

PDB

BioLiP

PDB CCD ID:

A1A66

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

InChI=1S/C13H16N4O/c18-6-9-5-13(2-3-13)7-17(9)12-10-1-4-14-11(10)15-8-16-12/h1,4,8-9,18H,2-3,5-7H2,(H,14,15,16)/t9-/m0/s1

InChIKey:

ZUCSUEFHNVYEEE-VIFPVBQESA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)CC3CO
ACDLabs 14.52	OCC1CC2(CC2)CN1c1ncnc2[NH]ccc12
CACTVS 3.385	OC[CH]1CC2(CC2)CN1c3ncnc4[nH]ccc34
CACTVS 3.385	OC[C@@H]1CC2(CC2)CN1c3ncnc4[nH]ccc34
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3CC4(CC4)C[C@H]3CO

Name:

[(6S)-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.4]heptan-6-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).