Chemical Components in the PDB

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QRC : Summary

Code

QRC

One-letter code

X

Molecule name

(1S,2S)-4-hydroxy-1-[4-(methylcarbamamido)benzamido]-2,3-dihydro-1H-indene-2-carboxylic acid

Systematic names

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

Formula

C19 H19 N3 O5

Formal charge

0

Molecular weight

369.371 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)Nc1ccc(cc1)C(=O)NC1c2cccc(O)c2CC1C(=O)O
SMILES CACTVS 3.385 CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3c(O)cccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)Nc1ccc(cc1)C(=O)NC2c3cccc(c3CC2C(=O)O)O
Canonical SMILES CACTVS 3.385 CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2[C@H](Cc3c(O)cccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2c3cccc(c3C[C@@H]2C(=O)O)O

IUPAC InChI

InChI=1S/C19H19N3O5/c1-20-19(27)21-11-7-5-10(6-8-11)17(24)22-16-12-3-2-4-15(23)13(12)9-14(16)18(25)26/h2-8,14,16,23H,9H2,1H3,(H,22,24)(H,25,26)(H2,20,21,27)/t14-,16+/m0/s1

IUPAC InChI key

AIAOTJWQHRPTHB-GOEBONIOSA-N
QRC

wwPDB Information

Atom count

46 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2022-06-14

Last modified at

2022-07-01

Status

Released

Obsoleted

Not Assigned



QRC : Atoms of Molecule

Total Number of Atoms: 46
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C18 C C1 N Y N 0 -5.186 1.348 0.703
2 C16 C C2 N N N 0 -4.705 -0.947 -0.501
3 C17 C C3 N Y N 0 -4.398 0.45 -0.006
4 C13 C C4 N N N 0 -2.8 -2.32 0.389
5 C12 C C5 S N N 0 -3.331 -1.577 -0.811
6 C11 C C6 S N N 0 -2.461 -0.34 -1.119
7 C20 C C7 N Y N 0 -4.681 2.591 1.053
8 C01 C C8 N N N 0 8.38 1.113 0.737
9 C03 C C9 N N N 0 6.115 0.252 0.484
10 C05 C C10 N Y N 0 3.91 -0.545 0.111
11 C06 C C11 N Y N 0 3.671 0.296 -0.972
12 C07 C C12 N Y N 0 2.385 0.497 -1.418
13 C08 C C13 N Y N 0 1.318 -0.145 -0.783
14 C26 C C19 N Y N 0 2.851 -1.19 0.742
15 C09 C C14 N N N 0 -0.063 0.068 -1.26
16 C21 C C15 N Y N 0 -3.392 2.935 0.696
17 C22 C C16 N Y N 0 -2.608 2.041 -0.009
18 C23 C C17 N Y N 0 -3.109 0.799 -0.361
19 C25 C C18 N Y N 0 1.561 -0.989 0.304
20 N02 N N1 N N N 0 7.401 0.027 0.821
21 N04 N N2 N N N 0 5.214 -0.747 0.561
22 N10 N N3 N N N 0 -1.091 -0.552 -0.646
23 O24 O O4 N N N 0 -0.273 0.802 -2.206
24 O14 O O1 N N N 0 -3.031 -1.912 1.502
25 O15 O O2 N N N 0 -2.071 -3.434 0.219
26 O19 O O3 N N N 0 -6.456 1.01 1.048
27 O27 O O5 N N N 0 5.769 1.356 0.11
28 H161 H H1 N N N 0 -5.218 -1.518 0.273
29 H162 H H2 N N N 0 -5.314 -0.904 -1.405
30 H121 H H3 N N N 0 -3.393 -2.237 -1.676
31 H111 H H4 N N N 0 -2.463 -0.133 -2.189
32 H201 H H5 N N N 0 -5.295 3.289 1.603
33 H011 H H6 N N N 0 8.437 1.474 -0.29
34 H012 H H7 N N N 0 8.075 1.929 1.392
35 H013 H H8 N N N 0 9.358 0.745 1.047
36 H061 H H9 N N N 0 4.496 0.791 -1.462
37 H071 H H10 N N N 0 2.2 1.15 -2.258
38 H211 H H11 N N N 0 -2.997 3.903 0.967
39 H221 H H12 N N N 0 -1.601 2.313 -0.287
40 H251 H H13 N N N 0 0.739 -1.486 0.797
41 H261 H H14 N N N 0 3.04 -1.846 1.579
42 H021 H H15 N N N 0 7.677 -0.853 1.118
43 H041 H H16 N N N 0 5.473 -1.606 0.929
44 H101 H H17 N N N 0 -0.923 -1.137 0.109
45 H1 H H18 N N N 0 -1.752 -3.876 1.018
46 H191 H H19 N N N 0 -6.527 0.574 1.908



QRC : Chemical Bonds

Total Number of Bonds: 48
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N02 C01 N C sing 1.46 N N
2 C03 N02 C N sing 1.35 N N
3 C05 N04 C N sing 1.39 N N
4 C06 C05 C C doub 1.39 N Y
5 C07 C06 C C sing 1.38 N Y
6 C08 C07 C C doub 1.4 N Y
7 C11 N10 C N sing 1.46 N N
8 C12 C11 C C sing 1.54 N N
9 O14 C13 O C doub 1.21 N N
10 O15 C13 O C sing 1.34 N N
11 C13 C12 C C sing 1.51 N N
12 C16 C12 C C sing 1.54 N N
13 C17 C16 C C sing 1.51 N N
14 C18 C17 C C doub 1.39 N Y
15 O19 C18 O C sing 1.36 N N
16 C20 C18 C C sing 1.39 N Y
17 C21 C20 C C doub 1.38 N Y
18 C22 C21 C C sing 1.38 N Y
19 C23 C22 C C doub 1.38 N Y
20 N10 C09 N C sing 1.35 N N
21 O24 C09 O C doub 1.22 N N
22 C09 C08 C C sing 1.48 N N
23 C25 C08 C C sing 1.4 N Y
24 C26 C25 C C doub 1.38 N Y
25 N04 C03 N C sing 1.35 N N
26 O27 C03 O C doub 1.22 N N
27 C05 C26 C C sing 1.39 N Y
28 C11 C23 C C sing 1.51 N N
29 C17 C23 C C sing 1.38 N Y
30 C16 H161 C H sing 1.09 N N
31 C16 H162 C H sing 1.09 N N
32 C12 H121 C H sing 1.09 N N
33 C11 H111 C H sing 1.09 N N
34 C20 H201 C H sing 1.08 N N
35 C01 H011 C H sing 1.09 N N
36 C01 H012 C H sing 1.09 N N
37 C01 H013 C H sing 1.09 N N
38 C06 H061 C H sing 1.08 N N
39 C07 H071 C H sing 1.08 N N
40 C21 H211 C H sing 1.08 N N
41 C22 H221 C H sing 1.08 N N
42 C25 H251 C H sing 1.08 N N
43 C26 H261 C H sing 1.08 N N
44 N02 H021 N H sing 0.97 N N
45 N04 H041 N H sing 0.97 N N
46 N10 H101 N H sing 0.97 N N
47 O15 H1 O H sing 0.97 N N
48 O19 H191 O H sing 0.97 N N



QRC : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QRC 5sqi Open in New Window Bound ligand 2 1