BioLiP

PDB

BioLiP

PDB CCD ID:

A1BA8

Number of entries in BioLiP:

Chemical formula:

C17 H24 N4 O

InChI:

InChI=1S/C17H24N4O/c1-17(2,22)14-12-6-4-3-5-11(12)9-21(14)16-13-7-8-18-15(13)19-10-20-16/h7-8,10-12,14,22H,3-6,9H2,1-2H3,(H,18,19,20)/t11-,12-,14-/m0/s1

InChIKey:

CKLMMABFHPKRCJ-OBJOEFQTSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC(C)([C@@H]1[C@H]2CCCC[C@H]2CN1c3c4cc[nH]c4ncn3)O
OpenEye OEToolkits 3.1.0.0	CC(C)(C1C2CCCCC2CN1c3c4cc[nH]c4ncn3)O
CACTVS 3.385	CC(C)(O)[CH]1[CH]2CCCC[CH]2CN1c3ncnc4[nH]ccc34
CACTVS 3.385	CC(C)(O)[C@@H]1[C@H]2CCCC[C@H]2CN1c3ncnc4[nH]ccc34
ACDLabs 14.52	CC(C)(O)C1C2CCCCC2CN1c1ncnc2[NH]ccc21

Name:

2-[(1S,3aR,7aS)-2-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydro-1H-isoindol-1-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).