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

7IZ

Summary

Name:	7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
Formula:	C27 H28 Cl F N6 O
Formal charge:	0
Formula weight:	507.002 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(8-chloronaphthalen-1-yl)-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-4-(piperazin-1-yl)pyrido[4,3-d]pyrimidine
OpenEye OEToolkits	2.0.7	7-(8-chloranylnaphthalen-1-yl)-8-fluoranyl-2-[[(2~{S})-1-methylpyrrolidin-2-yl]methoxy]-4-piperazin-1-yl-pyrido[4,3-d]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CN1CCCC1COc1nc2c(F)c(ncc2c(n1)N1CCNCC1)c1cccc2cccc(Cl)c21
InChI	InChI	1.03	InChI=1S/C27H28ClFN6O/c1-34-12-4-7-18(34)16-36-27-32-25-20(26(33-27)35-13-10-30-11-14-35)15-31-24(23(25)29)19-8-2-5-17-6-3-9-21(28)22(17)19/h2-3,5-6,8-9,15,18,30H,4,7,10-14,16H2,1H3/t18-/m0/s1
InChIKey	InChI	1.03	WKMGAJNNGSJEEA-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCC[C@H]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
SMILES	CACTVS	3.385	CN1CCC[CH]1COc2nc(N3CCNCC3)c4cnc(c(F)c4n2)c5cccc6cccc(Cl)c56
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN1CCC[C@H]1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6
SMILES	OpenEye OEToolkits	2.0.7	CN1CCCC1COc2nc3c(cnc(c3F)c4cccc5c4c(ccc5)Cl)c(n2)N6CCNCC6

222624

건을2024-07-17부터공개중

PDB statistics

PDBj update info

Contact PDBj

numon