BioLiP

PDB

BioLiP

PDB CCD ID:

A1B17

Number of entries in BioLiP:

Chemical formula:

C14 H17 N3 O2 S

InChI:

InChI=1S/C14H17N3O2S/c15-13(18)9-4-2-6-17(7-9)14(19)12-11-10(8-20-12)3-1-5-16-11/h1,3,5,9,12H,2,4,6-8H2,(H2,15,18)/t9-,12+/m0/s1

InChIKey:

VXTCJEPNAMERNR-JOYOIKCWSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	c1cc2c(nc1)[C@@H](SC2)C(=O)N3CCC[C@@H](C3)C(=O)N
ACDLabs 14.52	NC(=O)C1CCCN(C1)C(=O)C1SCc2cccnc12
CACTVS 3.385	NC(=O)[C@H]1CCCN(C1)C(=O)[C@@H]2SCc3cccnc23
CACTVS 3.385	NC(=O)[CH]1CCCN(C1)C(=O)[CH]2SCc3cccnc23
OpenEye OEToolkits 3.1.0.0	c1cc2c(nc1)C(SC2)C(=O)N3CCCC(C3)C(=O)N

Name:

(3S)-1-[(7R)-5,7-dihydrothieno[3,4-b]pyridine-7-carbonyl]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).