BioLiP

PDB

BioLiP

PDB CCD ID:

A1H3R

Number of entries in BioLiP:

Chemical formula:

C21 H24 N4 O S

InChI:

InChI=1S/C21H24N4OS/c1-14-12-26-11-10-25(14)21-23-18-7-9-22-8-6-16(18)20(24-21)17-13-27-19-5-3-2-4-15(17)19/h2-5,13-14,22H,6-12H2,1H3/t14-/m0/s1

InChIKey:

JTACVXYKEBRWKG-AWEZNQCLSA-N

SMILES:

Software	SMILES
CACTVS 3.385	C[CH]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc45
CACTVS 3.385	C[C@H]1COCCN1c2nc3CCNCCc3c(n2)c4csc5ccccc45
OpenEye OEToolkits 2.0.7	C[C@H]1COCCN1c2nc3c(c(n2)c4csc5c4cccc5)CCNCC3
OpenEye OEToolkits 2.0.7	CC1COCCN1c2nc3c(c(n2)c4csc5c4cccc5)CCNCC3

Name:

(3~{S})-4-[4-(1-benzothiophen-3-yl)-6,7,8,9-tetrahydro-5~{H}-pyrimido[4,5-d]azepin-2-yl]-3-methyl-morpholine;
Respiri-1093

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).