BioLiP

PDB

BioLiP

PDB CCD ID:

FRY

Number of entries in BioLiP:

Chemical formula:

C18 H15 Cl N4 O3 S

InChI:

InChI=1S/C18H15ClN4O3S/c19-14-7-10-6-11(22-17(10)27-14)16(25)21-12-5-9-3-1-2-4-13(9)23(18(12)26)8-15(20)24/h1-4,6-7,12,14H,5,8H2,(H2,20,24)(H,21,25)/t12-,14+/m0/s1

InChIKey:

ACSGSLPOHKRZCY-GXTWGEPZSA-N

SMILES:

Software	SMILES
CACTVS 3.341	NC(=O)CN1C(=O)[CH](Cc2ccccc12)NC(=O)C3=CC4=C[CH](Cl)SC4=N3
ACDLabs 10.04	ClC2SC1=NC(=CC1=C2)C(=O)NC4C(=O)N(c3ccccc3C4)CC(=O)N
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)C[C@@H](C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl
OpenEye OEToolkits 1.5.0	c1ccc2c(c1)CC(C(=O)N2CC(=O)N)NC(=O)C3=CC4=CC(SC4=N3)Cl
CACTVS 3.341	NC(=O)CN1C(=O)[C@H](Cc2ccccc12)NC(=O)C3=CC4=C[C@H](Cl)SC4=N3

Name:

(2S)-N-[(3S)-1-(2-AMINO-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-2-CHLORO-2H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE

DrugBank:

DB07793

ZINC:

ZINC000053683214

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).