BioLiP

PDB

BioLiP

PDB CCD ID:

KL9

Number of entries in BioLiP:

Chemical formula:

C23 H27 N5 O S

InChI:

InChI=1S/C23H27N5OS/c1-13-12-26-20-19(24)21(30-23(20)27-13)22(29)25-9-8-14-2-4-15(5-3-14)16-10-17-6-7-18(11-16)28-17/h2-5,12,16-18,28H,6-11,24H2,1H3,(H,25,29)/t16-,17-,18+

InChIKey:

HYCWFJHZOMDKSR-NNZMDNLPSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Cc1nc2sc(c(N)c2nc1)C(=O)NCCc1ccc(cc1)C1CC2CCC(N2)C1
CACTVS 3.385	Cc1cnc2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[C@H]4C[C@@H]5CC[C@H](C4)N5
OpenEye OEToolkits 2.0.7	Cc1cnc2c(c(sc2n1)C(=O)NCCc3ccc(cc3)C4CC5CCC(C4)N5)N
OpenEye OEToolkits 2.0.7	Cc1cnc2c(c(sc2n1)C(=O)NCCc3ccc(cc3)C4C[C@H]5CC[C@@H](C4)N5)N
CACTVS 3.385	Cc1cnc2c(N)c(sc2n1)C(=O)NCCc3ccc(cc3)[CH]4C[CH]5CC[CH](C4)N5

Name:

7-amino-N-(2-{4-[(1R,3s,5S)-8-azabicyclo[3.2.1]octan-3-yl]phenyl}ethyl)-3-methylthieno[2,3-b]pyrazine-6-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).