BioLiP

PDB

BioLiP

PDB CCD ID:

7H4

Number of entries in BioLiP:

Chemical formula:

C15 H21 N5 O

InChI:

InChI=1S/C15H21N5O/c1-3-13(21)20-8-11(5-4-10(20)2)19-15-12-6-7-16-14(12)17-9-18-15/h6-7,9-11H,3-5,8H2,1-2H3,(H2,16,17,18,19)/t10-,11+/m0/s1

InChIKey:

VCTGEVNTYUYDAZ-WDEREUQCSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 2.0.6	CCC(=O)N1CC(CCC1C)Nc2c3cc[nH]c3ncn2
OpenEye OEToolkits 2.0.6	CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2c3cc[nH]c3ncn2
CACTVS 3.385	CCC(=O)N1C[C@@H](CC[C@@H]1C)Nc2ncnc3[nH]ccc23
ACDLabs 12.01	n3c2c(c(NC1CCC(C)N(C(=O)CC)C1)ncn2)cc3
CACTVS 3.385	CCC(=O)N1C[CH](CC[CH]1C)Nc2ncnc3[nH]ccc23

Name:

1-{(2S,5R)-2-methyl-5-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl}propan-1-one

ZINC:

ZINC000584905457

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).