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Summary Geometry Related PDB entries

AE6

Summary

Name:	6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
Formula:	C23 H19 N3 O3
Formal charge:	0
Formula weight:	385.415 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	6-{(1E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxoprop-1-en-1-yl}-1,8-naphthyridin-2(1H)-one
OpenEye OEToolkits	1.7.6	6-[(E)-3-[3-(3-methyl-1-benzofuran-2-yl)azetidin-1-yl]-3-oxidanylidene-prop-1-enyl]-1H-1,8-naphthyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2C=Cc1cc(cnc1N2)\C=C\C(=O)N5CC(c4oc3ccccc3c4C)C5
InChI	InChI	1.03	InChI=1S/C23H19N3O3/c1-14-18-4-2-3-5-19(18)29-22(14)17-12-26(13-17)21(28)9-6-15-10-16-7-8-20(27)25-23(16)24-11-15/h2-11,17H,12-13H2,1H3,(H,24,25,27)/b9-6+
InChIKey	InChI	1.03	WOXLILFJNITQHB-RMKNXTFCSA-N
SMILES_CANONICAL	CACTVS	3.370	Cc1c(oc2ccccc12)[C@H]3CN(C3)C(=O)\C=C\c4cnc5NC(=O)C=Cc5c4
SMILES	CACTVS	3.370	Cc1c(oc2ccccc12)[CH]3CN(C3)C(=O)C=Cc4cnc5NC(=O)C=Cc5c4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	Cc1c2ccccc2oc1C3CN(C3)C(=O)/C=C/c4cc5c(nc4)NC(=O)C=C5
SMILES	OpenEye OEToolkits	1.7.6	Cc1c2ccccc2oc1C3CN(C3)C(=O)C=Cc4cc5c(nc4)NC(=O)C=C5

223532

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