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Summary Geometry Related PDB entries

AF5

Summary

Name:	(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid
Formula:	C20 H20 F N3 O3
Formal charge:	0
Formula weight:	369.39 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(7aR,8R)-8-amino-4-cyclopropyl-12-fluoro-1-oxo-4,7,7a,8,9,10-hexahydro-1H-pyrrolo[1',2':1,7]azepino[2,3-h]quinoline-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C3=CN(c2c1C=CCC4N(c1c(F)cc2C3=O)CCC4N)C5CC5
InChI	InChI	1.03	InChI=1S/C20H20FN3O3/c21-14-8-12-17(24(10-4-5-10)9-13(19(12)25)20(26)27)11-2-1-3-16-15(22)6-7-23(16)18(11)14/h1-2,8-10,15-16H,3-7,22H2,(H,26,27)/t15-,16-/m1/s1
InChIKey	InChI	1.03	KZNQXATUOHSRHR-HZPDHXFCSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@@H]1CCN2[C@@H]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
SMILES	CACTVS	3.385	N[CH]1CCN2[CH]1CC=Cc3c2c(F)cc4C(=O)C(=CN(C5CC5)c34)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	c1c2c(c3c(c1F)N4CC[C@H]([C@H]4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5
SMILES	OpenEye OEToolkits	1.7.6	c1c2c(c3c(c1F)N4CCC(C4CC=C3)N)N(C=C(C2=O)C(=O)O)C5CC5

223532

PDB entries from 2024-08-07

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