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Summary Geometry PCM/PTM Related PDB entries

A1C5R

Summary

Name:	%{N}-(1-{(3%{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl}-4,6-difluoro-1%{H}-1,3-benzimidazol-2-yl)-5-fluoropyridine-3-carboxamide
Formula:	C25 H29 F3 N6 O2
Formal charge:	0
Formula weight:	502.532 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	%{N}-(1-{(3%{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl}-4,6-difluoro-1%{H}-1,3-benzimidazol-2-yl)-5-fluoropyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[1-[(3~{R})-1-[4-(dimethylamino)butanoyl]azepan-3-yl]-4,6-bis(fluoranyl)benzimidazol-2-yl]-5-fluoranyl-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(CCCN(C)C)N1CCCCC(C1)n1c2cc(F)cc(F)c2nc1NC(=O)c1cc(F)cnc1
InChI	InChI	1.06	InChI=1S/C25H29F3N6O2/c1-32(2)8-5-7-22(35)33-9-4-3-6-19(15-33)34-21-12-17(26)11-20(28)23(21)30-25(34)31-24(36)16-10-18(27)14-29-13-16/h10-14,19H,3-9,15H2,1-2H3,(H,30,31,36)/t19-/m1/s1
InChIKey	InChI	1.06	PPJCFEAEIRAELI-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCCC(=O)N1CCCC[C@H](C1)n2c(NC(=O)c3cncc(F)c3)nc4c(F)cc(F)cc24
SMILES	CACTVS	3.385	CN(C)CCCC(=O)N1CCCC[CH](C1)n2c(NC(=O)c3cncc(F)c3)nc4c(F)cc(F)cc24
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)CCCC(=O)N1CCCC[C@H](C1)n2c3cc(cc(c3nc2NC(=O)c4cc(cnc4)F)F)F
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)CCCC(=O)N1CCCCC(C1)n2c3cc(cc(c3nc2NC(=O)c4cc(cnc4)F)F)F

255615

PDB entries from 2026-06-24

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