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Summary Geometry Related PDB entries

A1CH2

Summary

Name:	(4S)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
Formula:	C21 H21 F2 N5 O3
Formal charge:	0
Formula weight:	429.42 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4S)-7-[7-(4,4-difluoropiperidine-1-carbonyl)-2,3-dihydro-4H-1,4-benzoxazin-4-yl]-2-methyl[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one
OpenEye OEToolkits	3.1.0.0	7-[7-[4,4-bis(fluoranyl)piperidin-1-yl]carbonyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-methyl-[1,2,4]triazolo[4,3-a]pyridin-3-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC1(F)CCN(CC1)C(=O)c1ccc2c(c1)OCCN2C1=CC2=NN(C)C(=O)N2C=C1
InChI	InChI	1.06	InChI=1S/C21H21F2N5O3/c1-25-20(30)28-7-4-15(13-18(28)24-25)27-10-11-31-17-12-14(2-3-16(17)27)19(29)26-8-5-21(22,23)6-9-26/h2-4,7,12-13H,5-6,8-11H2,1H3
InChIKey	InChI	1.06	BSUIDNIGESUTFD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5
SMILES	CACTVS	3.385	CN1N=C2C=C(C=CN2C1=O)N3CCOc4cc(ccc34)C(=O)N5CCC(F)(F)CC5
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN1C(=O)N2C=CC(=CC2=N1)N3CCOc4c3ccc(c4)C(=O)N5CCC(CC5)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CN1C(=O)N2C=CC(=CC2=N1)N3CCOc4c3ccc(c4)C(=O)N5CCC(CC5)(F)F

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PDB entries from 2026-01-28

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