BioLiP

PDB

BioLiP

PDB CCD ID:

A1BBR

Number of entries in BioLiP:

Chemical formula:

C14 H20 N4 O

InChI:

InChI=1S/C14H20N4O/c1-14(2)4-6-18(10(7-14)8-19)13-11-3-5-15-12(11)16-9-17-13/h3,5,9-10,19H,4,6-8H2,1-2H3,(H,15,16,17)/t10-/m0/s1

InChIKey:

LPPLNLCPVJHQTI-JTQLQIEISA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)CCN([C@H](CO)C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC1(CCN(C(C1)CO)c2c3cc[nH]c3ncn2)C
CACTVS 3.385	CC1(C)CCN([CH](CO)C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	OCC1CC(C)(C)CCN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	CC1(CCN([C@@H](C1)CO)c2c3cc[nH]c3ncn2)C

Name:

[(2S)-4,4-dimethyl-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).