Chemical Components in the PDB

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S1X : Summary

Code

S1X

One-letter code

X

Molecule name

(1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

ProgramVersionName
ACDLabs 12.01 (1S,2S)-1-{4-[(cyclopropanecarbonyl)amino]benzamido}-2,3-dihydro-1H-indene-2-carboxylic acid
OpenEye OEToolkits 2.0.7 (1~{S},2~{S})-1-[[4-(cyclopropylcarbonylamino)phenyl]carbonylamino]-2,3-dihydro-1~{H}-indene-2-carboxylic acid

Formula

C21 H20 N2 O4

Formal charge

0

Molecular weight

364.395 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O)C1CC1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2ccccc2[CH]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)CC(C2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2ccccc2[C@H]1NC(=O)c3ccc(NC(=O)C4CC4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1ccc2c(c1)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)NC(=O)C4CC4)C(=O)O

IUPAC InChI

InChI=1S/C21H20N2O4/c24-19(12-5-6-12)22-15-9-7-13(8-10-15)20(25)23-18-16-4-2-1-3-14(16)11-17(18)21(26)27/h1-4,7-10,12,17-18H,5-6,11H2,(H,22,24)(H,23,25)(H,26,27)/t17-,18+/m0/s1

IUPAC InChI key

YTJWUPQJUKAHJM-ZWKOTPCHSA-N
S1X

wwPDB Information

Atom count

47 (27 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

2022-07-08

Status

Released

Obsoleted

Not Assigned