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Summary Geometry Related PDB entries

HAQ

Summary

Name:	5-AMINO-4-OXO-1,2,4,5,6,7-HEXAHYDRO-AZEPINO[3,2,1-HI]INDOLE-2-CARBOXYLIC ACID
Formula:	C13 H14 N2 O3
Formal charge:	0
Formula weight:	246.262 Da
Component type:	peptide-like

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(2S,5S)-5-amino-4-oxo-1,2,4,5,6,7-hexahydroazepino[3,2,1-hi]indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C2N3c1c(cccc1C2)CCC(N)C3=O
SMILES_CANONICAL	CACTVS	3.370	N[C@H]1CCc2cccc3C[C@H](N(C1=O)c23)C(O)=O
SMILES	CACTVS	3.370	N[CH]1CCc2cccc3C[CH](N(C1=O)c23)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1cc2c3c(c1)C[C@H](N3C(=O)[C@H](CC2)N)C(=O)O
SMILES	OpenEye OEToolkits	1.7.0	c1cc2c3c(c1)CC(N3C(=O)C(CC2)N)C(=O)O
InChI	InChI	1.03	InChI=1S/C13H14N2O3/c14-9-5-4-7-2-1-3-8-6-10(13(17)18)15(11(7)8)12(9)16/h1-3,9-10H,4-6,14H2,(H,17,18)/t9-,10-/m0/s1
InChIKey	InChI	1.03	KCYCGNHQFGTGSS-UWVGGRQHSA-N

222415

PDB entries from 2024-07-10

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