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

A1LVJ

Summary

Name:	5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile
Formula:	C27 H24 F3 N7 O2
Formal charge:	0
Formula weight:	535.52 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	5-[4-[[(1~{R})-1-[3-[bis(fluoranyl)methyl]-2-fluoranyl-phenyl]ethyl]amino]-2-methyl-6-morpholin-4-yl-7-oxidanylidene-pyrido[4,3-d]pyrimidin-8-yl]pyridine-2-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H24F3N7O2/c1-15(19-4-3-5-20(23(19)28)25(29)30)33-26-21-14-37(36-8-10-39-11-9-36)27(38)22(24(21)34-16(2)35-26)17-6-7-18(12-31)32-13-17/h3-7,13-15,25H,8-11H2,1-2H3,(H,33,34,35)/t15-/m1/s1
InChIKey	InChI	1.06	HRMKBFIINYRRDO-OAHLLOKOSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F
SMILES	CACTVS	3.385	C[CH](NC1=NC(=NC2=C(C(=O)N(C=C12)N3CCOCC3)c4ccc(nc4)C#N)C)c5cccc(C(F)F)c5F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=NC2=C(C(=O)N(C=C2C(=N1)N[C@H](C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N
SMILES	OpenEye OEToolkits	2.0.7	CC1=NC2=C(C(=O)N(C=C2C(=N1)NC(C)c3cccc(c3F)C(F)F)N4CCOCC4)c5ccc(nc5)C#N

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon