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BIJ

Summary

Name:	7-{[(2Z,5S)-5-CHLORO-2-{[2-METHOXY-4-(4-METHYLPIPERAZIN-1-YL)PHENYL]IMINO}-2,5-DIHYDROPYRIMIDIN-4-YL]AMINO}-2-METHYL-2,3-DIHYDRO-1H-ISOINDOL-1-ONE
Formula:	C25 H28 Cl N7 O2
Formal charge:	0
Formula weight:	493.989 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	7-{[(2Z,5S)-5-chloro-2-{[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]imino}-2,5-dihydropyrimidin-4-yl]amino}-2-methyl-2,3-dihydro-1H-isoindol-1-one
OpenEye OEToolkits	1.5.0	7-[[(2Z)-5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]imino-5H-pyrimidin-4-yl]amino]-2-methyl-3H-isoindol-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C2N(C)Cc1cccc(c12)NC3=NC(\N=CC3Cl)=N/c4ccc(cc4OC)N5CCN(C)CC5
SMILES_CANONICAL	CACTVS	3.341	COc1cc(ccc1N=C2N=C[C@H](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5
SMILES	CACTVS	3.341	COc1cc(ccc1N=C2N=C[CH](Cl)C(=N2)Nc3cccc4CN(C)C(=O)c34)N5CCN(C)CC5
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(c(c2)OC)/N=C\3/N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl
SMILES	OpenEye OEToolkits	1.5.0	CN1CCN(CC1)c2ccc(c(c2)OC)N=C3N=CC(C(=N3)Nc4cccc5c4C(=O)N(C5)C)Cl
InChI	InChI	1.03	InChI=1S/C25H28ClN7O2/c1-31-9-11-33(12-10-31)17-7-8-19(21(13-17)35-3)29-25-27-14-18(26)23(30-25)28-20-6-4-5-16-15-32(2)24(34)22(16)20/h4-8,13-14,18H,9-12,15H2,1-3H3,(H,28,29,30)/t18-/m0/s1
InChIKey	InChI	1.03	YKRBTLCKGPASPO-SFHVURJKSA-N

223532

數據於2024-08-07公開中

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