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

DNU

Summary

Name:	1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one
Formula:	C34 H33 F3 N6 O3
Formal charge:	0
Formula weight:	630.659 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	1-[4-[7-(8-ethynyl-7-fluoranyl-naphthalen-1-yl)-8-fluoranyl-2-[[(2~{R},8~{S})-2-fluoranyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-3-oxidanyl-propan-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C34H33F3N6O3/c1-2-23-26(36)8-7-21-5-3-6-24(28(21)23)30-29(37)31-25(18-38-30)32(42-14-12-41(13-15-42)27(45)9-16-44)40-33(39-31)46-20-34-10-4-11-43(34)19-22(35)17-34/h1,3,5-8,18,22,44H,4,9-17,19-20H2/t22-,34+/m1/s1
InChIKey	InChI	1.06	WLNNSRZGRWTCCZ-JXNPFXPLSA-N
SMILES_CANONICAL	CACTVS	3.385	OCCC(=O)N1CCN(CC1)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
SMILES	CACTVS	3.385	OCCC(=O)N1CCN(CC1)c2nc(OC[C]34CCCN3C[CH](F)C4)nc5c(F)c(ncc25)c6cccc7ccc(F)c(C#C)c67
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OC[C@@]56CCCN5C[C@@H](C6)F)N7CCN(CC7)C(=O)CCO)F)F
SMILES	OpenEye OEToolkits	2.0.7	C#Cc1c(ccc2c1c(ccc2)c3c(c4c(cn3)c(nc(n4)OCC56CCCN5CC(C6)F)N7CCN(CC7)C(=O)CCO)F)F

222624

数据于2024-07-17公开中

PDB statistics

PDBj update info

Contact PDBj

numon