BioLiP

PDB

BioLiP

PDB CCD ID:

A1A7W

Number of entries in BioLiP:

Chemical formula:

C13 H16 N4 O

InChI:

InChI=1S/C13H16N4O/c18-6-11-8-1-2-9(5-8)17(11)13-10-3-4-14-12(10)15-7-16-13/h3-4,7-9,11,18H,1-2,5-6H2,(H,14,15,16)/t8-,9+,11-/m1/s1

InChIKey:

WUDUGGMBZHUWCL-WCABBAIRSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3C4CCC(C4)C3CO
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3[C@H]4CC[C@H](C4)[C@H]3CO
CACTVS 3.385	OC[C@@H]1[C@@H]2CC[C@@H](C2)N1c3ncnc4[nH]ccc34
ACDLabs 14.52	OCC1C2CCC(C2)N1c1ncnc2[NH]ccc12
CACTVS 3.385	OC[CH]1[CH]2CC[CH](C2)N1c3ncnc4[nH]ccc34

Name:

[(1S,3S,4R)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-azabicyclo[2.2.1]heptan-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).