BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAR

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

InChI=1S/C13H18N4O/c1-9-2-3-10(7-18)17(6-9)13-11-4-5-14-12(11)15-8-16-13/h4-5,8-10,18H,2-3,6-7H2,1H3,(H,14,15,16)/t9-,10+/m0/s1

InChIKey:

MPSGULNPLFLYFB-VHSXEESVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1CCC(N(C1)c2c3cc[nH]c3ncn2)CO
CACTVS 3.385	C[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	OCC1CCC(C)CN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	C[C@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO
CACTVS 3.385	C[C@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23

Name:

[(2R,5S)-5-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-2-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).