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Summary Geometry Related PDB entries

A1AAW

Summary

Name:	1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Formula:	C24 H26 N6 O
Formal charge:	0
Formula weight:	414.503 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-{4-[(7M)-6-methyl-7-(5-methyl-2H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.7	1-[4-[6-methyl-7-(5-methyl-2~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCC(=O)N1CCN(CC1)c1ncnc2cc(c3c(C)ccc4n[NH]cc34)c(C)cc21
InChI	InChI	1.06	InChI=1S/C24H26N6O/c1-4-22(31)29-7-9-30(10-8-29)24-18-11-16(3)17(12-21(18)25-14-26-24)23-15(2)5-6-20-19(23)13-27-28-20/h5-6,11-14H,4,7-10H2,1-3H3,(H,27,28)
InChIKey	InChI	1.06	YBVLCRFLZWBNTJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3cc(c(C)cc23)c4c(C)ccc5n[nH]cc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)N1CCN(CC1)c2c3cc(c(cc3ncn2)c4c(ccc5c4c[nH]n5)C)C

247947

PDB entries from 2026-01-21

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