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Summary Geometry Related PDB entries

M93

Summary

Name:	(4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C16 H15 Cl N2 O3
Formal charge:	0
Formula weight:	318.755 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(4R)-6-chloro-N-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2H-1-benzopyran-4-carboxamide
OpenEye OEToolkits	2.0.7	(4~{R})-6-chloranyl-~{N}-[4-(hydroxymethyl)pyridin-3-yl]-3,4-dihydro-2~{H}-chromene-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	OCc1ccncc1NC(=O)C1CCOc2ccc(Cl)cc21
InChI	InChI	1.06	InChI=1S/C16H15ClN2O3/c17-11-1-2-15-13(7-11)12(4-6-22-15)16(21)19-14-8-18-5-3-10(14)9-20/h1-3,5,7-8,12,20H,4,6,9H2,(H,19,21)/t12-/m1/s1
InChIKey	InChI	1.06	XLONNNGKPLHXDC-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccncc1NC(=O)[C@@H]2CCOc3ccc(Cl)cc23
SMILES	CACTVS	3.385	OCc1ccncc1NC(=O)[CH]2CCOc3ccc(Cl)cc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[C@@H](CCO2)C(=O)Nc3cnccc3CO
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)C(CCO2)C(=O)Nc3cnccc3CO

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