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Summary Geometry Related PDB entries

RTI

Summary

Name:	(1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
Formula:	C19 H16 N2 O4
Formal charge:	0
Formula weight:	336.341 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	(1S,2S)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits	2.0.7	(1~{S},2~{S})-1-(1~{H}-indol-5-ylcarbonylamino)-4-oxidanyl-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1
InChI	InChI	1.06	InChI=1S/C19H16N2O4/c22-16-3-1-2-12-13(16)9-14(19(24)25)17(12)21-18(23)11-4-5-15-10(8-11)6-7-20-15/h1-8,14,17,20,22H,9H2,(H,21,23)(H,24,25)/t14-,17+/m0/s1
InChIKey	InChI	1.06	DEQJMLORKTWBPR-WMLDXEAASA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc4[nH]ccc4c3
SMILES	CACTVS	3.385	OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]ccc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O

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