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Summary Geometry Related PDB entries

G4V

Summary

Name:	(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
Formula:	C18 H17 F2 N5 O2
Formal charge:	0
Formula weight:	373.357 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(Z)-1-{2,2-difluoro-6-[5-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-2,3-dihydro-4H-1,4-benzoxazin-4-yl}methanimine
OpenEye OEToolkits	2.0.6	[2,2-bis(fluoranyl)-6-[5-(2-methoxyethyl)-7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl]-3~{H}-1,4-benzoxazin-4-yl]methanimine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n1cc(c4c1ncnc4c3cc2N(/C=N)CC(F)(F)Oc2cc3)CCOC
InChI	InChI	1.03	InChI=1S/C18H17F2N5O2/c1-26-5-4-12-7-22-17-15(12)16(23-10-24-17)11-2-3-14-13(6-11)25(9-21)8-18(19,20)27-14/h2-3,6-7,9-10,21H,4-5,8H2,1H3,(H,22,23,24)/b21-9-
InChIKey	InChI	1.03	YVXZGNOOOFSANU-NKVSQWTQSA-N
SMILES_CANONICAL	CACTVS	3.385	COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12
SMILES	CACTVS	3.385	COCCc1c[nH]c2ncnc(c3ccc4OC(F)(F)CN(C=N)c4c3)c12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	[H]/N=C\N1CC(Oc2c1cc(cc2)c3c4c(c[nH]c4ncn3)CCOC)(F)F
SMILES	OpenEye OEToolkits	2.0.6	COCCc1c[nH]c2c1c(ncn2)c3ccc4c(c3)N(CC(O4)(F)F)C=N

218500

PDB entries from 2024-04-17

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