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Summary Geometry Related PDB entries

0V6

Summary

Name:	(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one
Formula:	C18 H17 Cl N4 O S
Formal charge:	0
Formula weight:	372.872 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2Z,6S)-6-{3-chloro-5-[5-(prop-1-yn-1-yl)pyridin-3-yl]thiophen-2-yl}-2-imino-3,6-dimethyltetrahydropyrimidin-4(1H)-one
OpenEye OEToolkits	1.7.6	2-azanylidene-6-[3-chloranyl-5-(5-prop-1-ynylpyridin-3-yl)thiophen-2-yl]-3,6-dimethyl-1,3-diazinan-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C3N(C(=[N@H])NC(c1sc(cc1Cl)c2cc(C#CC)cnc2)(C)C3)C
InChI	InChI	1.03	InChI=1S/C18H17ClN4OS/c1-4-5-11-6-12(10-21-9-11)14-7-13(19)16(25-14)18(2)8-15(24)23(3)17(20)22-18/h6-7,9-10H,8H2,1-3H3,(H2,20,22)/t18-/m0/s1
InChIKey	InChI	1.03	IJYPXSRDUPWKPB-SFHVURJKSA-N
SMILES_CANONICAL	CACTVS	3.370	CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C@]3(C)CC(=O)N(C)C(=N)N3
SMILES	CACTVS	3.370	CC#Cc1cncc(c1)c2sc(c(Cl)c2)[C]3(C)CC(=O)N(C)C(=N)N3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	[H]/N=C\1/NC(CC(=O)N1C)(C)c2c(cc(s2)c3cc(cnc3)C#CC)Cl
SMILES	OpenEye OEToolkits	1.7.6	CC#Cc1cc(cnc1)c2cc(c(s2)C3(CC(=O)N(C(=N)N3)C)C)Cl

218500

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