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Summary Geometry Related PDB entries

NA4

Summary

Name:	4-[5-(2-CARBOXY-1-FORMYL-ETHYLCARBAMOYL)-PYRIDIN-3-YL]-BENZOIC ACID
Formula:	C17 H14 N2 O6
Formal charge:	0
Formula weight:	342.303 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	4-(5-{[(1S)-2-carboxy-1-formylethyl]carbamoyl}pyridin-3-yl)benzoic acid
OpenEye OEToolkits	1.5.0	4-[5-[[(2S)-4-hydroxy-1,4-dioxo-butan-2-yl]carbamoyl]pyridin-3-yl]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	O=C(O)CC(C=O)NC(=O)c2cncc(c1ccc(C(=O)O)cc1)c2
SMILES_CANONICAL	CACTVS	3.341	OC(=O)C[C@H](NC(=O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O
SMILES	CACTVS	3.341	OC(=O)C[CH](NC(=O)c1cncc(c1)c2ccc(cc2)C(O)=O)C=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(cnc2)C(=O)N[C@@H](CC(=O)O)C=O)C(=O)O
SMILES	OpenEye OEToolkits	1.5.0	c1cc(ccc1c2cc(cnc2)C(=O)NC(CC(=O)O)C=O)C(=O)O
InChI	InChI	1.03	InChI=1S/C17H14N2O6/c20-9-14(6-15(21)22)19-16(23)13-5-12(7-18-8-13)10-1-3-11(4-2-10)17(24)25/h1-5,7-9,14H,6H2,(H,19,23)(H,21,22)(H,24,25)/t14-/m0/s1
InChIKey	InChI	1.03	JNRAPROKLOUIRA-AWEZNQCLSA-N

226262

PDB entries from 2024-10-16

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