BioLiP

PDB

BioLiP

PDB CCD ID:

C58

Number of entries in BioLiP:

Chemical formula:

C24 H25 N5 S

InChI:

InChI=1S/C24H25N5S/c25-18(14-16-6-2-1-3-7-16)15-27-23-21-19-8-4-5-9-20(19)30-24(21)29-22(28-23)17-10-12-26-13-11-17/h1-3,6-7,10-13,18H,4-5,8-9,14-15,25H2,(H,27,28,29)/t18-/m0/s1

InChIKey:

NRHASZRDWOUMFD-SFHVURJKSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 1.7.6	c1ccc(cc1)C[C@@H](CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N
CACTVS 3.370	N[CH](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
CACTVS 3.370	N[C@H](CNc1nc(nc2sc3CCCCc3c12)c4ccncc4)Cc5ccccc5
ACDLabs 12.01	n1ccc(cc1)c2nc(c3c(n2)sc4c3CCCC4)NCC(N)Cc5ccccc5
OpenEye OEToolkits 1.7.6	c1ccc(cc1)CC(CNc2c3c4c(sc3nc(n2)c5ccncc5)CCCC4)N

Name:

(2S)-3-phenyl-N~1~-[2-(pyridin-4-yl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4-yl]propane-1,2-diamine

ChEMBL:

CHEMBL3732675

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).