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

77C

Summary

Name:	2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
Formula:	C22 H17 Cl F N9 O
Formal charge:	0
Formula weight:	477.881 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2,4-diamino-6-{[(S)-[5-chloro-8-fluoro-4-oxo-3-(pyridin-3-yl)-3,4-dihydroquinazolin-2-yl](cyclopropyl)methyl]amino}pyrimidine-5-carbonitrile
OpenEye OEToolkits	2.0.6	2,4-bis(azanyl)-6-[[(~{S})-(5-chloranyl-8-fluoranyl-4-oxidanylidene-3-pyridin-3-yl-quinazolin-2-yl)-cyclopropyl-methyl]amino]pyrimidine-5-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C4(=O)c1c(c(ccc1Cl)F)N=C(C(C2CC2)Nc3c(C#N)c(nc(n3)N)N)N4c5cccnc5
InChI	InChI	1.03	InChI=1S/C22H17ClFN9O/c23-13-5-6-14(24)17-15(13)21(34)33(11-2-1-7-28-9-11)20(30-17)16(10-3-4-10)29-19-12(8-25)18(26)31-22(27)32-19/h1-2,5-7,9-10,16H,3-4H2,(H5,26,27,29,31,32)/t16-/m0/s1
InChIKey	InChI	1.03	XDSXYMOZKDUASY-INIZCTEOSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c(C#N)c(N[C@@H](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
SMILES	CACTVS	3.385	Nc1nc(N)c(C#N)c(N[CH](C2CC2)C3=Nc4c(F)ccc(Cl)c4C(=O)N3c5cccnc5)n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2[C@H](C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl
SMILES	OpenEye OEToolkits	2.0.6	c1cc(cnc1)N2C(=O)c3c(ccc(c3N=C2C(C4CC4)Nc5c(c(nc(n5)N)N)C#N)F)Cl

220472

PDB entries from 2024-05-29

PDB statistics

PDBj update info

Contact PDBj

numon