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Summary Geometry Related PDB entries

1WQ

Summary

Name:	(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
Formula:	C21 H21 Cl N2 O2
Formal charge:	0
Formula weight:	368.857 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one
OpenEye OEToolkits	1.7.6	(2S)-6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)C2=CCN(CC2)Cc4ccc3OC(C(=O)Nc3c4)C
InChI	InChI	1.03	InChI=1S/C21H21ClN2O2/c1-14-21(25)23-19-12-15(2-7-20(19)26-14)13-24-10-8-17(9-11-24)16-3-5-18(22)6-4-16/h2-8,12,14H,9-11,13H2,1H3,(H,23,25)/t14-/m0/s1
InChIKey	InChI	1.03	UXKGKMDPTXLNNA-AWEZNQCLSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
SMILES	CACTVS	3.385	C[CH]1Oc2ccc(CN3CCC(=CC3)c4ccc(Cl)cc4)cc2NC1=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@H]1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC1C(=O)Nc2cc(ccc2O1)CN3CCC(=CC3)c4ccc(cc4)Cl

223532

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