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Summary Geometry Related PDB entries

D90

Summary

Name:	N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
Formula:	C23 H20 Cl N5 O2 S
Formal charge:	0
Formula weight:	465.955 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2-{[(5-chloro-1H-indol-2-yl)carbonyl]amino}phenyl)-5-methyl-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridine-2-carboxamide
OpenEye OEToolkits	1.7.0	(5R)-N-[2-[(5-chloro-1H-indol-2-yl)carbonylamino]phenyl]-5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc2cc(nc2cc1)C(=O)Nc3ccccc3NC(=O)c4nc5c(s4)CN(CC5)C
SMILES_CANONICAL	CACTVS	3.370	CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES	CACTVS	3.370	CN1CCc2nc(sc2C1)C(=O)Nc3ccccc3NC(=O)c4[nH]c5ccc(Cl)cc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	C[N@@]1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
SMILES	OpenEye OEToolkits	1.7.0	CN1CCc2c(sc(n2)C(=O)Nc3ccccc3NC(=O)c4cc5cc(ccc5[nH]4)Cl)C1
InChI	InChI	1.03	InChI=1S/C23H20ClN5O2S/c1-29-9-8-18-20(12-29)32-23(28-18)22(31)27-17-5-3-2-4-16(17)26-21(30)19-11-13-10-14(24)6-7-15(13)25-19/h2-7,10-11,25H,8-9,12H2,1H3,(H,26,30)(H,27,31)
InChIKey	InChI	1.03	HLZHKMHNSZRIOD-UHFFFAOYSA-N

221716

PDB entries from 2024-06-26

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