BioLiP

PDB

BioLiP

PDB CCD ID:

A1A2F

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

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

InChIKey:

GXQARUAFSUJAQV-ONGXEEELSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	C[C@H]1CCCN([C@H]1CO)c2c3cc[nH]c3ncn2
CACTVS 3.385	C[CH]1CCCN([CH]1CO)c2ncnc3[nH]ccc23
CACTVS 3.385	C[C@H]1CCCN([C@H]1CO)c2ncnc3[nH]ccc23
ACDLabs 12.01	OCC1C(C)CCCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 2.0.7	CC1CCCN(C1CO)c2c3cc[nH]c3ncn2

Name:

[(2R,3S)-3-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).