BioLiP

PDB

BioLiP

PDB CCD ID:

A1A82

Number of entries in BioLiP:

Chemical formula:

C16 H18 N4 O2

InChI:

InChI=1S/C16H18N4O2/c21-9-12(8-14(22)11-4-2-1-3-5-11)20-16-13-6-7-17-15(13)18-10-19-16/h1-7,10,12,14,21-22H,8-9H2,(H2,17,18,19,20)/t12-,14-/m0/s1

InChIKey:

RITDKQUOXVXQQV-JSGCOSHPSA-N

SMILES:

Software	SMILES
ACDLabs 14.52	OC(CC(CO)Nc1ncnc2[NH]ccc21)c1ccccc1
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)[C@H](C[C@@H](CO)Nc2c3cc[nH]c3ncn2)O
CACTVS 3.385	OC[C@H](C[C@H](O)c1ccccc1)Nc2ncnc3[nH]ccc23
CACTVS 3.385	OC[CH](C[CH](O)c1ccccc1)Nc2ncnc3[nH]ccc23
OpenEye OEToolkits 3.1.0.0	c1ccc(cc1)C(CC(CO)Nc2c3cc[nH]c3ncn2)O

Name:

(1S,3S)-1-phenyl-3-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]butane-1,4-diol

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).