Chemical Components in the PDB

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RTU : Summary

Code

RTU

One-letter code

X

Molecule name

(1R,2R)-4-hydroxy-1-[(1H-indole-5-carbonyl)amino]-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

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

Formula

C19 H16 N2 O4

Formal charge

0

Molecular weight

336.341 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1cc2cc[NH]c2cc1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc4[nH]ccc4c3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@@H]1Cc2c(O)cccc2[C@@H]1NC(=O)c3ccc4[nH]ccc4c3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@H]([C@H]2NC(=O)c3ccc4c(c3)cc[nH]4)C(=O)O

IUPAC InChI

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+/m1/s1

IUPAC InChI key

DEQJMLORKTWBPR-PBHICJAKSA-N
RTU

wwPDB Information

Atom count

41 (25 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-23

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned