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Summary Geometry Related PDB entries

1OE

Summary

Name:	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid
Formula:	C20 H14 Cl N3 O3 S
Formal charge:	0
Formula weight:	411.861 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	2-[2-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]carbamoyl]indol-1-yl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C20H14ClN3O3S/c21-14-7-3-2-6-13(14)15-11-28-20(22-15)23-19(27)17-9-12-5-1-4-8-16(12)24(17)10-18(25)26/h1-9,11H,10H2,(H,25,26)(H,22,23,27)
InChIKey	InChI	1.03	ILNRQFBVVQUOLP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
SMILES	CACTVS	3.385	OC(=O)Cn1c2ccccc2cc1C(=O)Nc3scc(n3)c4ccccc4Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)cc(n2CC(=O)O)C(=O)Nc3nc(cs3)c4ccccc4Cl

222415

PDB entries from 2024-07-10

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