BioLiP

PDB

BioLiP

PDB CCD ID:

5JT

Number of entries in BioLiP:

Chemical formula:

C11 H15 N5

InChI:

InChI=1S/C11H15N5/c12-8-2-1-5-16(6-8)11-9-3-4-13-10(9)14-7-15-11/h3-4,7-8H,1-2,5-6,12H2,(H,13,14,15)/t8-/m1/s1

InChIKey:

RAXIOGMWIDLDQC-MRVPVSSYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	N[CH]1CCCN(C1)c2ncnc3[nH]ccc23
OpenEye OEToolkits 1.9.2	c1c[nH]c2c1c(ncn2)N3CCC[C@H](C3)N
ACDLabs 12.01	c2nc3c(c(N1CC(CCC1)N)n2)ccn3
OpenEye OEToolkits 1.9.2	c1c[nH]c2c1c(ncn2)N3CCCC(C3)N
CACTVS 3.385	N[C@@H]1CCCN(C1)c2ncnc3[nH]ccc23

Name:

(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-amine

ChEMBL:

CHEMBL4074998

ZINC:

ZINC000116450181

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).