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Summary Geometry Related PDB entries

A1C5S

Summary

Name:	(4%{S})-2-[(3%{R},6%{S})-1-(1-ethyl-1%{H}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine
Formula:	C21 H26 N8 O
Formal charge:	0
Formula weight:	406.484 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(4%{S})-2-[(3%{R},6%{S})-1-(1-ethyl-1%{H}-pyrazol-4-yl)-6-methylpiperidin-3-yl]-7-methoxy[1,2,4]triazolo[1,5-%{c}]quinazolin-5-amine
OpenEye OEToolkits	3.1.0.0	2-[(3~{R},6~{S})-1-(1-ethylpyrazol-4-yl)-6-methyl-piperidin-3-yl]-7-methoxy-[1,2,4]triazolo[1,5-c]quinazolin-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CCn1cc(cn1)N1CC(CCC1C)c1nc2c3cccc(OC)c3nc(N)n2n1
InChI	InChI	1.06	InChI=1S/C21H26N8O/c1-4-27-12-15(10-23-27)28-11-14(9-8-13(28)2)19-25-20-16-6-5-7-17(30-3)18(16)24-21(22)29(20)26-19/h5-7,10,12-14H,4,8-9,11H2,1-3H3,(H2,22,24)/t13-,14+/m0/s1
InChIKey	InChI	1.06	MTTLXYSEKMZHFP-UONOGXRCSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cc(cn1)N2C[C@@H](CC[C@@H]2C)c3nn4c(N)nc5c(OC)cccc5c4n3
SMILES	CACTVS	3.385	CCn1cc(cn1)N2C[CH](CC[CH]2C)c3nn4c(N)nc5c(OC)cccc5c4n3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCn1cc(cn1)N2C[C@@H](CC[C@@H]2C)c3nc4c5cccc(c5nc(n4n3)N)OC
SMILES	OpenEye OEToolkits	3.1.0.0	CCn1cc(cn1)N2CC(CCC2C)c3nc4c5cccc(c5nc(n4n3)N)OC

253795

PDB entries from 2026-05-20

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