English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

Summary Geometry Related PDB entries

8YD

Summary

Name:	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, acrylamide form, bound form
Formula:	C23 H22 Cl F N6 O
Formal charge:	0
Formula weight:	452.912 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	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	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	c4c5c(c(c2c(Cl)cc3c(N1CCN(C(CC)=O)CC1)ncnc3c2F)c(C)c4)cnn5
InChI	InChI	1.03	InChI=1S/C23H22ClFN6O/c1-3-18(32)30-6-8-31(9-7-30)23-14-10-16(24)20(21(25)22(14)26-12-27-23)19-13(2)4-5-17-15(19)11-28-29-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,28,29)
InChIKey	InChI	1.03	BNGJOZTWYUJUMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
SMILES	CACTVS	3.385	CCC(=O)N1CCN(CC1)c2ncnc3c(F)c(c(Cl)cc23)c4c(C)ccc5[nH]ncc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl
SMILES	OpenEye OEToolkits	2.0.6	CCC(=O)N1CCN(CC1)c2c3cc(c(c(c3ncn2)F)c4c(ccc5c4cn[nH]5)C)Cl

221716

PDB entries from 2024-06-26

PDB statistics

PDBj update info

Contact PDBj

numon