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Summary Geometry Related PDB entries

IV7

Summary

Name:	(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-8,4-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one
Formula:	C21 H22 F N5 O2
Formal charge:	0
Formula weight:	395.43 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(10R)-7-amino-12-fluoro-1,3,10,16-tetramethyl-16,17-dihydro-1H-4,8-(metheno)pyrazolo[4,3-h][2,5,11]benzoxadiazacyclotetradecin-15(10H)-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc3ccc2C(=O)N(Cc1n(nc(c1c4cc(OC(c2c3)C)c(nc4)N)C)C)C
InChI	InChI	1.03	InChI=1S/C21H22FN5O2/c1-11-19-13-7-18(20(23)24-9-13)29-12(2)16-8-14(22)5-6-15(16)21(28)26(3)10-17(19)27(4)25-11/h5-9,12H,10H2,1-4H3,(H2,23,24)/t12-/m1/s1
InChIKey	InChI	1.03	ASQDMAQHZGURLM-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
SMILES	CACTVS	3.385	C[CH]1Oc2cc(cnc2N)c3c(C)nn(C)c3CN(C)C(=O)c4ccc(F)cc14
SMILES_CANONICAL	OpenEye OEToolkits	1.9.2	Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3[C@H](Oc4cc2cnc4N)C)F)C
SMILES	OpenEye OEToolkits	1.9.2	Cc1c-2c(n(n1)C)CN(C(=O)c3ccc(cc3C(Oc4cc2cnc4N)C)F)C

222415

數據於2024-07-10公開中

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