BioLiP

PDB

BioLiP

PDB CCD ID:

A1BA5

Number of entries in BioLiP:

Chemical formula:

C15 H20 N4 O

InChI:

InChI=1S/C15H20N4O/c1-15(2,20)12-10-4-3-9(10)7-19(12)14-11-5-6-16-13(11)17-8-18-14/h5-6,8-10,12,20H,3-4,7H2,1-2H3,(H,16,17,18)/t9-,10-,12+/m0/s1

InChIKey:

NIDXNUVBYCLADQ-JBLDHEPKSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)(O)[CH]1[CH]2CC[CH]2CN1c3ncnc4[nH]ccc34
CACTVS 3.385	CC(C)(O)[C@H]1[C@H]2CC[C@H]2CN1c3ncnc4[nH]ccc34
ACDLabs 14.52	CC(C)(O)C1C2CCC2CN1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	CC(C)([C@H]1[C@H]2CC[C@H]2CN1c3c4cc[nH]c4ncn3)O
OpenEye OEToolkits 3.1.0.0	CC(C)(C1C2CCC2CN1c3c4cc[nH]c4ncn3)O

Name:

2-[(1S,2R,5R)-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.0]heptan-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).