BioLiP

PDB

BioLiP

PDB CCD ID:

A1BAZ

Number of entries in BioLiP:

Chemical formula:

C15 H22 N4 O

InChI:

InChI=1S/C15H22N4O/c1-14(2)6-8-19(13(14)15(3,4)20)12-10-5-7-16-11(10)17-9-18-12/h5,7,9,13,20H,6,8H2,1-4H3,(H,16,17,18)/t13-/m0/s1

InChIKey:

RDZRWLKFTQRCPN-ZDUSSCGKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC1(CCN(C1C(C)(C)O)c2c3cc[nH]c3ncn2)C
ACDLabs 14.52	CC(C)(O)C1N(CCC1(C)C)c1ncnc2[NH]ccc12
CACTVS 3.385	CC(C)(O)[CH]1N(CCC1(C)C)c2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	CC1(CCN([C@@H]1C(C)(C)O)c2c3cc[nH]c3ncn2)C
CACTVS 3.385	CC(C)(O)[C@H]1N(CCC1(C)C)c2ncnc3[nH]ccc23

Name:

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

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).