BioLiP

PDB

BioLiP

PDB CCD ID:

A1A72

Number of entries in BioLiP:

Chemical formula:

C15 H15 Cl N4 O2

InChI:

InChI=1S/C15H15ClN4O2/c16-10-3-1-9(2-4-10)13(22)12(7-21)20-15-11-5-6-17-14(11)18-8-19-15/h1-6,8,12-13,21-22H,7H2,(H2,17,18,19,20)/t12-,13-/m1/s1

InChIKey:

MPXKANAKQHESJS-CHWSQXEVSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1C(C(CO)Nc2c3cc[nH]c3ncn2)O)Cl
ACDLabs 14.52	Clc1ccc(cc1)C(O)C(CO)Nc1ncnc2[NH]ccc21
CACTVS 3.385	OC[C@@H](Nc1ncnc2[nH]ccc12)[C@H](O)c3ccc(Cl)cc3
CACTVS 3.385	OC[CH](Nc1ncnc2[nH]ccc12)[CH](O)c3ccc(Cl)cc3
OpenEye OEToolkits 3.1.0.0	c1cc(ccc1[C@H]([C@@H](CO)Nc2c3cc[nH]c3ncn2)O)Cl

Name:

(1R,2R)-1-(4-chlorophenyl)-2-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propane-1,3-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).