BioLiP

PDB

BioLiP

PDB CCD ID:

RVO

Number of entries in BioLiP:

Chemical formula:

C13 H14 Cl N5 O

InChI:

InChI=1S/C13H14ClN5O/c14-11-12(15)17-8-18-13(11)19-6-3-10(7-19)20-9-1-4-16-5-2-9/h1-2,4-5,8,10H,3,6-7H2,(H2,15,17,18)/t10-/m1/s1

InChIKey:

SILGAHKEYSAGRL-SNVBAGLBSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.7	c1cnccc1OC2CCN(C2)c3c(c(ncn3)N)Cl
OpenEye OEToolkits 2.0.7	c1cnccc1O[C@@H]2CCN(C2)c3c(c(ncn3)N)Cl
ACDLabs 12.01	Clc1c(ncnc1N)N1CCC(C1)Oc1ccncc1
CACTVS 3.385	Nc1ncnc(N2CC[CH](C2)Oc3ccncc3)c1Cl
CACTVS 3.385	Nc1ncnc(N2CC[C@H](C2)Oc3ccncc3)c1Cl

Name:

5-chloro-6-{(3R)-3-[(pyridin-4-yl)oxy]pyrrolidin-1-yl}pyrimidin-4-amine

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).