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Summary Geometry Related PDB entries

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Summary

Name:	(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
Formula:	C21 H18 F N7 O S
Formal charge:	0
Formula weight:	435.477 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(6-{[(4P)-4-(1,3-benzothiazol-5-yl)-5-fluoropyrimidin-2-yl]amino}pyridin-3-yl)(piperazin-1-yl)methanone
OpenEye OEToolkits	2.0.7	[6-[[4-(1,3-benzothiazol-5-yl)-5-fluoranyl-pyrimidin-2-yl]amino]pyridin-3-yl]-piperazin-1-yl-methanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N1CCNCC1)c1ccc(nc1)Nc1ncc(F)c(n1)c1cc2ncsc2cc1
InChI	InChI	1.06	InChI=1S/C21H18FN7OS/c22-15-11-25-21(28-19(15)13-1-3-17-16(9-13)26-12-31-17)27-18-4-2-14(10-24-18)20(30)29-7-5-23-6-8-29/h1-4,9-12,23H,5-8H2,(H,24,25,27,28)
InChIKey	InChI	1.06	FXOGSEZDYASZGS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES	CACTVS	3.385	Fc1cnc(Nc2ccc(cn2)C(=O)N3CCNCC3)nc1c4ccc5scnc5c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1c3c(cnc(n3)Nc4ccc(cn4)C(=O)N5CCNCC5)F)ncs2

222415

数据于2024-07-10公开中

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