BioLiP

PDB

BioLiP

PDB CCD ID:

A1BOC

Number of entries in BioLiP:

Chemical formula:

C16 H24 N4 O2

InChI:

InChI=1S/C16H24N4O2/c1-11-13(20-8-3-2-6-14(20)18-11)9-15(21)19-7-4-5-12(10-19)16(17)22/h12H,2-10H2,1H3,(H2,17,22)/t12-/m0/s1

InChIKey:

FXTPOBAQIFAHIO-LBPRGKRZSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	Cc1c(n2c(n1)CCCC2)CC(=O)N3CCCC(C3)C(=O)N
OpenEye OEToolkits 3.1.0.0	Cc1c(n2c(n1)CCCC2)CC(=O)N3CCC[C@@H](C3)C(=O)N
CACTVS 3.385	Cc1nc2CCCCn2c1CC(=O)N3CCC[CH](C3)C(N)=O
CACTVS 3.385	Cc1nc2CCCCn2c1CC(=O)N3CCC[C@@H](C3)C(N)=O
ACDLabs 14.52	O=C(Cc1c(C)nc2CCCCn21)N1CCCC(C1)C(N)=O

Name:

(3S)-1-{[(4R)-2-methyl-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl]acetyl}piperidine-3-carboxamide

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).