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Summary Geometry Related PDB entries

URJ

Summary

Name:	4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
Formula:	C23 H22 F N5 O
Formal charge:	0
Formula weight:	403.452 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-fluoro-N-{1-[5-(2-methylpyrimidin-4-yl)-5,6,7,8-tetrahydro-1,5-naphthyridin-2-yl]cyclopropyl}benzamide
OpenEye OEToolkits	2.0.7	4-fluoranyl-~{N}-[1-[5-(2-methylpyrimidin-4-yl)-7,8-dihydro-6~{H}-1,5-naphthyridin-2-yl]cyclopropyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c5(ccc(C(=O)NC1(CC1)c2ccc3c(n2)CCCN3c4ccnc(n4)C)cc5)F
InChI	InChI	1.03	InChI=1S/C23H22FN5O/c1-15-25-13-10-21(26-15)29-14-2-3-18-19(29)8-9-20(27-18)23(11-12-23)28-22(30)16-4-6-17(24)7-5-16/h4-10,13H,2-3,11-12,14H2,1H3,(H,28,30)
InChIKey	InChI	1.03	KKAMMYSFTPLTDH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nccc(n1)N2CCCc3nc(ccc23)C4(CC4)NC(=O)c5ccc(F)cc5
SMILES	CACTVS	3.385	Cc1nccc(n1)N2CCCc3nc(ccc23)C4(CC4)NC(=O)c5ccc(F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1nccc(n1)N2CCCc3c2ccc(n3)C4(CC4)NC(=O)c5ccc(cc5)F
SMILES	OpenEye OEToolkits	2.0.7	Cc1nccc(n1)N2CCCc3c2ccc(n3)C4(CC4)NC(=O)c5ccc(cc5)F

222415

数据于2024-07-10公开中

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