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Summary Geometry Related PDB entries

8YA

Summary

Name:	3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
Synonyms:	KRAS(G12C) inhibitor, aziridine form, bound form
Formula:	C23 H23 Cl F N7 O
Formal charge:	0
Formula weight:	467.926 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-amino-1-{4-[6-chloro-8-fluoro-7-(5-methyl-1H-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl}propan-1-one
OpenEye OEToolkits	2.0.6	3-azanyl-1-[4-[6-chloranyl-8-fluoranyl-7-(5-methyl-1~{H}-indazol-4-yl)quinazolin-4-yl]piperazin-1-yl]propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4cc(C)c(c1c(Cl)cc2c(ncnc2c1F)N3CCN(C(CCN)=O)CC3)c5cnnc45
InChI	InChI	1.03	InChI=1S/C23H23ClFN7O/c1-13-2-3-17-15(11-29-30-17)19(13)20-16(24)10-14-22(21(20)25)27-12-28-23(14)32-8-6-31(7-9-32)18(33)4-5-26/h2-3,10-12H,4-9,26H2,1H3,(H,29,30)
InChIKey	InChI	1.03	VJDYKBMYNVLSKK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN
SMILES	CACTVS	3.385	Cc1ccc2[nH]ncc2c1c3c(Cl)cc4c(ncnc4c3F)N5CCN(CC5)C(=O)CCN
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2
SMILES	OpenEye OEToolkits	2.0.6	Cc1ccc2c(c1c3c(cc4c(c3F)ncnc4N5CCN(CC5)C(=O)CCN)Cl)cn[nH]2

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數據於2024-07-17公開中

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