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Summary Geometry Related PDB entries

IMJ

Summary

Name:	(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
Formula:	C23 H24 N4 O2
Formal charge:	0
Formula weight:	388.462 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2E)-N-[(1,2-dimethyl-1H-indol-3-yl)methyl]-N-methyl-3-(7-oxo-5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)prop-2-enamide
OpenEye OEToolkits	1.7.0	(E)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methyl-3-(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-enamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C2Nc1ncc(cc1CC2)\C=C\C(=O)N(C)Cc4c3ccccc3n(c4C)C
SMILES_CANONICAL	CACTVS	3.370	CN(Cc1c(C)n(C)c2ccccc12)C(=O)\C=C\c3cnc4NC(=O)CCc4c3
SMILES	CACTVS	3.370	CN(Cc1c(C)n(C)c2ccccc12)C(=O)C=Cc3cnc4NC(=O)CCc4c3
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	Cc1c(c2ccccc2n1C)CN(C)C(=O)/C=C/c3cc4c(nc3)NC(=O)CC4
SMILES	OpenEye OEToolkits	1.7.0	Cc1c(c2ccccc2n1C)CN(C)C(=O)C=Cc3cc4c(nc3)NC(=O)CC4
InChI	InChI	1.03	InChI=1S/C23H24N4O2/c1-15-19(18-6-4-5-7-20(18)27(15)3)14-26(2)22(29)11-8-16-12-17-9-10-21(28)25-23(17)24-13-16/h4-8,11-13H,9-10,14H2,1-3H3,(H,24,25,28)/b11-8+
InChIKey	InChI	1.03	PVNPCRMKZHRPEV-DHZHZOJOSA-N

222415

PDB entries from 2024-07-10

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