BioLiP

PDB

BioLiP

PDB CCD ID:

A1A6Z

Number of entries in BioLiP:

Chemical formula:

C13 H18 N4 O

InChI:

InChI=1S/C13H18N4O/c1-13(2)5-9(6-18)17(7-13)12-10-3-4-14-11(10)15-8-16-12/h3-4,8-9,18H,5-7H2,1-2H3,(H,14,15,16)/t9-/m0/s1

InChIKey:

AVDKBIKDIPMAKV-VIFPVBQESA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC1(C)C[C@@H](CO)N(C1)c2ncnc3[nH]ccc23
ACDLabs 14.52	OCC1CC(C)(C)CN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	CC1(CC(N(C1)c2c3cc[nH]c3ncn2)CO)C
OpenEye OEToolkits 3.1.0.0	CC1(C[C@H](N(C1)c2c3cc[nH]c3ncn2)CO)C
CACTVS 3.385	CC1(C)C[CH](CO)N(C1)c2ncnc3[nH]ccc23

Name:

[(2S)-4,4-dimethyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-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).