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Summary Geometry Related PDB entries

RKI

Summary

Name:	(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
Formula:	C16 H13 N3 O3 S
Formal charge:	0
Formula weight:	327.358 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(3-{[(thieno[3,2-d]pyrimidine-4-carbonyl)amino]methyl}phenyl)acetic acid
OpenEye OEToolkits	2.0.7	2-[3-[(thieno[3,2-d]pyrimidin-4-ylcarbonylamino)methyl]phenyl]ethanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)Cc1cccc(c1)CNC(=O)c1ncnc2ccsc12
InChI	InChI	1.06	InChI=1S/C16H13N3O3S/c20-13(21)7-10-2-1-3-11(6-10)8-17-16(22)14-15-12(4-5-23-15)18-9-19-14/h1-6,9H,7-8H2,(H,17,22)(H,20,21)
InChIKey	InChI	1.06	VCJDDYFVULHGFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
SMILES	CACTVS	3.385	OC(=O)Cc1cccc(CNC(=O)c2ncnc3ccsc23)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)CNC(=O)c2c3c(ccs3)ncn2)CC(=O)O

222415

건을2024-07-10부터공개중

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