BioLiP

PDB

BioLiP

PDB CCD ID:

A1A76

Number of entries in BioLiP:

Chemical formula:

C14 H18 N4 O

InChI:

InChI=1S/C14H18N4O/c19-7-10-6-9-2-1-3-12(9)18(10)14-11-4-5-15-13(11)16-8-17-14/h4-5,8-10,12,19H,1-3,6-7H2,(H,15,16,17)/t9-,10-,12-/m0/s1

InChIKey:

LPBXRBOJEMXNHI-NHCYSSNCSA-N

SMILES:

Software	SMILES
CACTVS 3.385	OC[CH]1C[CH]2CCC[CH]2N1c3ncnc4[nH]ccc34
ACDLabs 14.52	OCC1CC2CCCC2N1c1ncnc2[NH]ccc12
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3C4CCCC4CC3CO
OpenEye OEToolkits 3.1.0.0	c1c[nH]c2c1c(ncn2)N3[C@H]4CCC[C@H]4C[C@H]3CO
CACTVS 3.385	OC[C@@H]1C[C@@H]2CCC[C@@H]2N1c3ncnc4[nH]ccc34

Name:

[(2S,3aS,6aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)octahydrocyclopenta[b]pyrrol-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).