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Summary Geometry Related PDB entries

A1I4A

Summary

Name:	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid
Synonyms:	2-{8-[(1,3-benzothiazol-2-yl)carbamoyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C21 H16 N4 O3 S2
Formal charge:	0
Formula weight:	436.507 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1~{H}-isoquinolin-2-yl]-1,3-thiazole-4-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H16N4O3S2/c26-18(24-20-22-15-6-1-2-7-17(15)30-20)13-5-3-4-12-8-9-25(10-14(12)13)21-23-16(11-29-21)19(27)28/h1-7,11H,8-10H2,(H,27,28)(H,22,24,26)
InChIKey	InChI	1.06	PHCCZZHEZZPUGG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1csc(n1)N2CCc3cccc(C(=O)Nc4sc5ccccc5n4)c3C2
SMILES	CACTVS	3.385	OC(=O)c1csc(n1)N2CCc3cccc(C(=O)Nc4sc5ccccc5n4)c3C2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(cs5)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)nc(s2)NC(=O)c3cccc4c3CN(CC4)c5nc(cs5)C(=O)O

257179

PDB entries from 2026-07-29

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