BioLiP

PDB

BioLiP

PDB CCD ID:

S1O

Number of entries in BioLiP:

Chemical formula:

C14 H17 N7 O

InChI:

InChI=1S/C14H17N7O/c22-8-10-6-21(19-18-10)11-2-1-5-20(7-11)14-12-3-4-15-13(12)16-9-17-14/h3-4,6,9,11,22H,1-2,5,7-8H2,(H,15,16,17)/t11-/m0/s1

InChIKey:

ASNUGOSBOWLSJV-NSHDSACASA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCCC(C3)n4cc(nn4)CO
CACTVS 3.385	OCc1cn(nn1)[CH]2CCCN(C2)c3ncnc4[nH]ccc34
CACTVS 3.385	OCc1cn(nn1)[C@H]2CCCN(C2)c3ncnc4[nH]ccc34
ACDLabs 12.01	OCc1cn(nn1)C1CN(CCC1)c1ncnc2[NH]ccc21
OpenEye OEToolkits 2.0.7	c1c[nH]c2c1c(ncn2)N3CCC[C@@H](C3)n4cc(nn4)CO

Name:

{1-[(3S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]-1H-1,2,3-triazol-4-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).