BioLiP

PDB

BioLiP

PDB CCD ID:

C72

Number of entries in BioLiP:

Chemical formula:

C19 H19 Cl N4 O S

InChI:

InChI=1S/C19H19ClN4OS/c20-12-5-3-11(4-6-12)16-8-14-17(26-16)15(18(21)25)10-23-19(14)24-13-2-1-7-22-9-13/h3-6,8,10,13,22H,1-2,7,9H2,(H2,21,25)(H,23,24)/t13-/m0/s1

InChIKey:

QTBPGDBHORPJSA-ZDUSSCGKSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	Clc4ccc(c2sc1c(cnc(c1c2)NC3CCCNC3)C(=O)N)cc4
CACTVS 3.370	NC(=O)c1cnc(N[C@H]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
CACTVS 3.370	NC(=O)c1cnc(N[CH]2CCCNC2)c3cc(sc13)c4ccc(Cl)cc4
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2cc3c(s2)c(cnc3N[C@H]4CCCNC4)C(=O)N)Cl
OpenEye OEToolkits 1.7.0	c1cc(ccc1c2cc3c(s2)c(cnc3NC4CCCNC4)C(=O)N)Cl

Name:

2-(4-chlorophenyl)-4-[(3S)-piperidin-3-ylamino]thieno[3,2-c]pyridine-7-carboxamide

ChEMBL:

CHEMBL1231626

ZINC:

ZINC000043132585

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).