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Summary Geometry Related PDB entries

08E

Summary

Name:	1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
Formula:	C20 H15 Cl N4 O3
Formal charge:	0
Formula weight:	394.811 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	1-[(2-aminopyridin-4-yl)methyl]-5-chloro-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.7.2	1-[(2-azanylpyridin-4-yl)methyl]-5-chloranyl-3-(2-oxidanylidene-1H-pyridin-3-yl)indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C4NC=CC=C4c2c1cc(Cl)ccc1n(c2C(=O)O)Cc3ccnc(N)c3
InChI	InChI	1.03	InChI=1S/C20H15ClN4O3/c21-12-3-4-15-14(9-12)17(13-2-1-6-24-19(13)26)18(20(27)28)25(15)10-11-5-7-23-16(22)8-11/h1-9H,10H2,(H2,22,23)(H,24,26)(H,27,28)
InChIKey	InChI	1.03	XPHRQEMVNFKEIN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.370	Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
SMILES	CACTVS	3.370	Nc1cc(Cn2c3ccc(Cl)cc3c(C4=CC=CNC4=O)c2C(O)=O)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	1.7.2	c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O
SMILES	OpenEye OEToolkits	1.7.2	c1cc2c(cc1Cl)c(c(n2Cc3ccnc(c3)N)C(=O)O)C4=CC=CNC4=O

218500

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