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

W2W

Summary

Name:	7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one
Formula:	C26 H28 F N7 O3 S
Formal charge:	0
Formula weight:	537.609 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	7-(1-cyclopropylpyrazol-4-yl)-2-[[2-fluoranyl-4-(4-methylpiperazin-1-yl)sulfonyl-phenyl]amino]-3-methyl-pyrido[1,2-a]pyrimidin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
InChIKey	InChI	1.06	JYTISQGEFSHUIR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
SMILES	CACTVS	3.385	CN1CCN(CC1)[S](=O)(=O)c2ccc(NC3=C(C)C(=O)N4C=C(C=CC4=N3)c5cnn(c5)C6CC6)c(F)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(N=C2C=CC(=CN2C1=O)c3cnn(c3)C4CC4)Nc5ccc(cc5F)S(=O)(=O)N6CCN(CC6)C

221371

PDB entries from 2024-06-19

PDB statistics

PDBj update info

Contact PDBj

numon