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Summary Geometry Related PDB entries

VBD

Summary

Name:	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C20 H19 F2 N5 O2
Formal charge:	0
Formula weight:	399.394 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7S)-8-(cyclopropylmethyl)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
OpenEye OEToolkits	2.0.7	(7~{S})-2-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]amino]-8-(cyclopropylmethyl)-7-methyl-5-prop-2-ynyl-7~{H}-pteridin-6-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c4(c(c(F)cc(Nc1ncc2c(n1)N(C(C(N2CC#C)=O)C)CC3CC3)c4)O)F
InChI	InChI	1.03	InChI=1S/C20H19F2N5O2/c1-3-6-26-16-9-23-20(24-13-7-14(21)17(28)15(22)8-13)25-18(16)27(10-12-4-5-12)11(2)19(26)29/h1,7-9,11-12,28H,4-6,10H2,2H3,(H,23,24,25)/t11-/m0/s1
InChIKey	InChI	1.03	VCABIQKTZQAYKL-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
SMILES	CACTVS	3.385	C[CH]1N(CC2CC2)c3nc(Nc4cc(F)c(O)c(F)c4)ncc3N(CC#C)C1=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C
SMILES	OpenEye OEToolkits	2.0.7	CC1C(=O)N(c2cnc(nc2N1CC3CC3)Nc4cc(c(c(c4)F)O)F)CC#C

225158

PDB entries from 2024-09-18

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