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Summary Geometry Related PDB entries

4LN

Summary

Name:	N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
Formula:	C22 H22 N6 O2
Formal charge:	0
Formula weight:	402.449 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-[(2R)-10-hydroxy-2,7-dimethyl-1,2,3,4-tetrahydropyrido[1,2-b]indazol-2-yl]-4-(4H-1,2,4-triazol-4-yl)benzamide
OpenEye OEToolkits	1.9.2	N-[(2R)-2,7-dimethyl-10-oxidanyl-3,4-dihydro-1H-pyrido[1,2-b]indazol-2-yl]-4-(1,2,4-triazol-4-yl)benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(NC2(Cc1c3n(nc1CC2)c(ccc3O)C)C)c5ccc(n4cnnc4)cc5
InChI	InChI	1.03	InChI=1S/C22H22N6O2/c1-14-3-8-19(29)20-17-11-22(2,10-9-18(17)26-28(14)20)25-21(30)15-4-6-16(7-5-15)27-12-23-24-13-27/h3-8,12-13,29H,9-11H2,1-2H3,(H,25,30)/t22-/m1/s1
InChIKey	InChI	1.03	GHULVZIKWFGNRE-JOCHJYFZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1ccc(O)c2n1nc3CC[C@](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
SMILES	CACTVS	3.385	Cc1ccc(O)c2n1nc3CC[C](C)(Cc23)NC(=O)c4ccc(cc4)n5cnnc5
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1ccc(c2n1nc3c2C[C@](CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O
SMILES	OpenEye OEToolkits	1.9.2	Cc1ccc(c2n1nc3c2CC(CC3)(C)NC(=O)c4ccc(cc4)n5cnnc5)O

222415

數據於2024-07-10公開中

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