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Summary Geometry Related PDB entries

A1BV1

Summary

Name:	(6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
Formula:	C23 H26 Cl F N6 O3
Formal charge:	0
Formula weight:	488.942 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(6M)-8-[2-(2-aminoethoxy)ethyl]-6-[2-chloro-3-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7(8H)-one
OpenEye OEToolkits	3.1.0.0	8-[2-(2-azanylethoxy)ethyl]-6-[2-chloranyl-3-fluoranyl-4-(2-oxidanylidenepyrrolidin-1-yl)phenyl]-2-(ethylamino)pyrido[2,3-d]pyrimidin-7-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1CCCN1c1ccc(C2=Cc3cnc(nc3N(CCOCCN)C2=O)NCC)c(Cl)c1F
InChI	InChI	1.06	InChI=1S/C23H26ClFN6O3/c1-2-27-23-28-13-14-12-16(22(33)31(21(14)29-23)9-11-34-10-7-26)15-5-6-17(20(25)19(15)24)30-8-3-4-18(30)32/h5-6,12-13H,2-4,7-11,26H2,1H3,(H,27,28,29)
InChIKey	InChI	1.06	KFVPRGMMTHBEBX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl
SMILES	CACTVS	3.385	CCNc1ncc2C=C(C(=O)N(CCOCCN)c2n1)c3ccc(N4CCCC4=O)c(F)c3Cl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(c(c3Cl)F)N4CCCC4=O)CCOCCN
SMILES	OpenEye OEToolkits	3.1.0.0	CCNc1ncc2c(n1)N(C(=O)C(=C2)c3ccc(c(c3Cl)F)N4CCCC4=O)CCOCCN

250835

PDB entries from 2026-03-18

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