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Summary Geometry Related PDB entries

704

Summary

Name:	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
Formula:	C16 H16 Cl F N6 O
Formal charge:	0
Formula weight:	362.789 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N~2~-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-N,N-dimethyl-L-alaninamide
OpenEye OEToolkits	1.7.6	(2S)-2-[[2-(5-chloranyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoranyl-pyrimidin-4-yl]amino]-N,N-dimethyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(N(C)C)C(Nc1nc(ncc1F)c3c2cc(Cl)cnc2nc3)C
InChI	InChI	1.03	InChI=1S/C16H16ClFN6O/c1-8(16(25)24(2)3)22-15-12(18)7-21-14(23-15)11-6-20-13-10(11)4-9(17)5-19-13/h4-8H,1-3H3,(H,19,20)(H,21,22,23)/t8-/m0/s1
InChIKey	InChI	1.03	RYLYZVYXGULJRD-QMMMGPOBSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
SMILES	CACTVS	3.385	C[CH](Nc1nc(ncc1F)c2c[nH]c3ncc(Cl)cc23)C(=O)N(C)C
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	C[C@@H](C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F
SMILES	OpenEye OEToolkits	1.7.6	CC(C(=O)N(C)C)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)Cl)F

222415

數據於2024-07-10公開中

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