BioLiP

PDB

BioLiP

PDB CCD ID:

A1A75

Number of entries in BioLiP:

Chemical formula:

C16 H24 N4 O

InChI:

InChI=1S/C16H24N4O/c1-16(2,3)11-4-5-12(9-21)20(8-11)15-13-6-7-17-14(13)18-10-19-15/h6-7,10-12,21H,4-5,8-9H2,1-3H3,(H,17,18,19)/t11-,12-/m1/s1

InChIKey:

WMHUPEMJXQCZKY-VXGBXAGGSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)(C)[C@@H]1CC[C@@H](N(C1)c2c3cc[nH]c3ncn2)CO
CACTVS 3.385	CC(C)(C)[CH]1CC[CH](CO)N(C1)c2ncnc3[nH]ccc23
CACTVS 3.385	CC(C)(C)[C@@H]1CC[C@H](CO)N(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC(C)(C)C1CCC(N(C1)c2c3cc[nH]c3ncn2)CO
ACDLabs 14.52	CC(C)(C)C1CCC(CO)N(C1)c1ncnc2[NH]ccc12

Name:

[(2R,5S)-5-tert-butyl-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).