BioLiP

PDB

BioLiP

PDB CCD ID:

7GV

Number of entries in BioLiP:

Chemical formula:

C18 H26 N6 O

InChI:

InChI=1S/C18H26N6O/c1-13-6-10-24(18(25)23-8-3-4-9-23)11-15(13)22(2)17-14-5-7-19-16(14)20-12-21-17/h5,7,12-13,15H,3-4,6,8-11H2,1-2H3,(H,19,20,21)/t13-,15+/m1/s1

InChIKey:

RONMOMUOZGIDET-HIFRSBDPSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CC1CCN(CC1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4
ACDLabs 12.01	C3CC(C(N(C)c2c1c(ncc1)ncn2)CN3C(=O)N4CCCC4)C
CACTVS 3.385	C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4
OpenEye OEToolkits 2.0.6	C[C@@H]1CCN(C[C@@H]1N(C)c2c3cc[nH]c3ncn2)C(=O)N4CCCC4
CACTVS 3.385	C[CH]1CCN(C[CH]1N(C)c2ncnc3[nH]ccc23)C(=O)N4CCCC4

Name:

{(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}(pyrrolidin-1-yl)methanone

ChEMBL:

CHEMBL4068357

ZINC:

ZINC000003965914

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).