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Summary Geometry Related PDB entries

43T

Summary

Name:	3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
Formula:	C24 H29 F N4 O2
Formal charge:	0
Formula weight:	424.511 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	3-{[(4S)-2-amino-4-methyl-6-oxo-4-(propan-2-yl)-5,6-dihydropyrimidin-1(4H)-yl]methyl}-5-fluoro-N-[(1S)-1-phenylethyl]benzamide
OpenEye OEToolkits	1.7.6	3-[[(4S)-2-azanyl-4-methyl-6-oxidanylidene-4-propan-2-yl-5H-pyrimidin-1-yl]methyl]-5-fluoranyl-N-[(1S)-1-phenylethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC(c1ccccc1)C)c2cc(cc(F)c2)CN3C(=NC(CC3=O)(C)C(C)C)N
InChI	InChI	1.03	InChI=1S/C24H29FN4O2/c1-15(2)24(4)13-21(30)29(23(26)28-24)14-17-10-19(12-20(25)11-17)22(31)27-16(3)18-8-6-5-7-9-18/h5-12,15-16H,13-14H2,1-4H3,(H2,26,28)(H,27,31)/t16-,24-/m0/s1
InChIKey	InChI	1.03	PGSGWIDQXZCHJL-FYSMJZIKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[C@@H](C)c3ccccc3)C(=N1)N
SMILES	CACTVS	3.385	CC(C)[C]1(C)CC(=O)N(Cc2cc(F)cc(c2)C(=O)N[CH](C)c3ccccc3)C(=N1)N
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](c1ccccc1)NC(=O)c2cc(cc(c2)F)CN3C(=O)C[C@@](N=C3N)(C)C(C)C
SMILES	OpenEye OEToolkits	1.7.6	CC(C)C1(CC(=O)N(C(=N1)N)Cc2cc(cc(c2)F)C(=O)NC(C)c3ccccc3)C

222415

PDB entries from 2024-07-10

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