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Summary Geometry Related PDB entries

MOJ

Summary

Name:	(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
Formula:	C20 H18 F N5 O
Formal charge:	0
Formula weight:	363.388 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
OpenEye OEToolkits	1.5.0	(NE)-N-[(7S)-2-amino-7-(4-fluoro-2-pyridin-3-yl-phenyl)-4-methyl-7,8-dihydro-6H-quinazolin-5-ylidene]hydroxylamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	Fc2ccc(c(c1cccnc1)c2)C3Cc4nc(nc(c4\C(=N\O)C3)C)N
SMILES_CANONICAL	CACTVS	3.341	Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4
SMILES	CACTVS	3.341	Cc1nc(N)nc2C[CH](CC(=NO)c12)c3ccc(F)cc3c4cccnc4
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	Cc1c\2c(nc(n1)N)C[C@@H](C/C2=N\O)c3ccc(cc3c4cccnc4)F
SMILES	OpenEye OEToolkits	1.5.0	Cc1c2c(nc(n1)N)CC(CC2=NO)c3ccc(cc3c4cccnc4)F
InChI	InChI	1.03	InChI=1S/C20H18FN5O/c1-11-19-17(25-20(22)24-11)7-13(8-18(19)26-27)15-5-4-14(21)9-16(15)12-3-2-6-23-10-12/h2-6,9-10,13,27H,7-8H2,1H3,(H2,22,24,25)/b26-18+/t13-/m0/s1
InChIKey	InChI	1.03	KYIXUSLGFINPTC-WVFAEZDRSA-N

222415

PDB entries from 2024-07-10

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