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Summary Geometry Related PDB entries

1NM

Summary

Name:	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
Formula:	C17 H18 F N5 O2 S2
Formal charge:	0
Formula weight:	407.486 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	2-[({2-[3-(2-fluoroethoxy)-4-methoxyphenyl]-1,3-thiazol-4-yl}methyl)sulfanyl]pyrimidine-4,6-diamine
OpenEye OEToolkits	1.7.6	2-[[2-[3-(2-fluoranylethoxy)-4-methoxy-phenyl]-1,3-thiazol-4-yl]methylsulfanyl]pyrimidine-4,6-diamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FCCOc1c(OC)ccc(c1)c2nc(cs2)CSc3nc(N)cc(n3)N
InChI	InChI	1.03	InChI=1S/C17H18FN5O2S2/c1-24-12-3-2-10(6-13(12)25-5-4-18)16-21-11(8-26-16)9-27-17-22-14(19)7-15(20)23-17/h2-3,6-8H,4-5,9H2,1H3,(H4,19,20,22,23)
InChIKey	InChI	1.03	ZWMGIFUNVAXYGP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
SMILES	CACTVS	3.370	COc1ccc(cc1OCCF)c2scc(CSc3nc(N)cc(N)n3)n2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N
SMILES	OpenEye OEToolkits	1.7.6	COc1ccc(cc1OCCF)c2nc(cs2)CSc3nc(cc(n3)N)N

222415

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