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Summary Geometry Related PDB entries

1T0

Summary

Name:	4-[(3R)-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-N-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide
Formula:	C27 H27 F N6 O2
Formal charge:	0
Formula weight:	486.541 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[(3~{R})-3-cyano-3-(1-methylcyclopropyl)-2-oxidanylidene-pyrrolidin-1-yl]-~{N}-[[3-fluoranyl-5-(1-methylpyrazol-4-yl)phenyl]methyl]-6-methyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C27H27FN6O2/c1-17-8-22(34-7-6-27(16-29,25(34)36)26(2)4-5-26)12-23(32-17)24(35)30-13-18-9-19(11-21(28)10-18)20-14-31-33(3)15-20/h8-12,14-15H,4-7,13H2,1-3H3,(H,30,35)/t27-/m1/s1
InChIKey	InChI	1.03	PFICVJYRZDMEIX-HHHXNRCGSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C@@](C#N)(C4=O)C5(C)CC5)c2
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc(F)cc(CNC(=O)c3cc(cc(C)n3)N4CC[C](C#N)(C4=O)C5(C)CC5)c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CC[C@](C4=O)(C#N)C5(CC5)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cc(n1)C(=O)NCc2cc(cc(c2)F)c3cnn(c3)C)N4CCC(C4=O)(C#N)C5(CC5)C

222415

数据于2024-07-10公开中

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