Chemical Components in the PDB

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RZR : Summary

Code

RZR

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C19 H19 N3 O4

Formal charge

0

Molecular weight

353.372 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 CNC(=O)Nc1ccc(cc1)C(=O)NC1c2ccccc2CC1C(=O)O
SMILES CACTVS 3.385 CNC(=O)Nc1ccc(cc1)C(=O)N[CH]2[CH](Cc3ccccc23)C(O)=O
SMILES OpenEye OEToolkits 2.0.7 CNC(=O)Nc1ccc(cc1)C(=O)NC2c3ccccc3CC2C(=O)O
Canonical SMILES CACTVS 3.385 CNC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2[C@H](Cc3ccccc23)C(O)=O
Canonical SMILES OpenEye OEToolkits 2.0.7 CNC(=O)Nc1ccc(cc1)C(=O)N[C@H]2c3ccccc3C[C@@H]2C(=O)O

IUPAC InChI

InChI=1S/C19H19N3O4/c1-20-19(26)21-13-8-6-11(7-9-13)17(23)22-16-14-5-3-2-4-12(14)10-15(16)18(24)25/h2-9,15-16H,10H2,1H3,(H,22,23)(H,24,25)(H2,20,21,26)/t15-,16-/m0/s1

IUPAC InChI key

BAKOSBATOMEZBB-HOTGVXAUSA-N
RZR

wwPDB Information

Atom count

45 (26 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



RZR : Atoms of Molecule

Total Number of Atoms: 45
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 3.322 0.883 0.142
2 C16 C C2 N N N 0 4.581 -0.975 0.902
3 C17 C C3 N Y N 0 4.455 0.532 0.852
4 C13 C C4 N N N 0 3.293 -2.781 -0.275
5 C12 C C5 S N N 0 3.183 -1.51 0.528
6 C11 C C6 R N N 0 2.61 -0.365 -0.334
7 C20 C C7 N Y N 0 3.813 3.202 0.503
8 C19 C C8 N Y N 0 3.001 2.219 -0.029
9 C01 C C9 N N N 0 -7.86 -0.997 1.483
10 C03 C C10 N N N 0 -5.831 -0.121 0.458
11 C05 C C11 N Y N 0 -3.79 0.717 -0.422
12 C06 C C12 N Y N 0 -3.218 1.212 -1.59
13 C07 C C13 N Y N 0 -1.862 1.096 -1.796
14 C08 C C14 N Y N 0 -1.06 0.48 -0.831
15 C09 C C15 N N N 0 0.394 0.354 -1.049
16 C21 C C16 N Y N 0 4.948 2.851 1.21
17 C22 C C17 N Y N 0 5.267 1.519 1.385
18 C24 C C18 N Y N 0 -1.638 -0.016 0.341
19 C25 C C19 N Y N 0 -2.994 0.109 0.543
20 N02 N N1 N N N 0 -7.136 0.045 0.751
21 N04 N N2 N N N 0 -5.164 0.837 -0.216
22 N10 N N3 N N N 0 1.166 -0.24 -0.117
23 O14 O O1 N N N 0 2.858 -2.824 -1.401
24 O15 O O2 N N N 0 3.874 -3.866 0.262
25 O23 O O3 N N N 0 0.896 0.786 -2.069
26 O26 O O4 N N N 0 -5.255 -1.135 0.802
27 H162 H H1 N N N 0 5.323 -1.317 0.18
28 H161 H H2 N N N 0 4.854 -1.3 1.906
29 H121 H H3 N N N 0 2.577 -1.669 1.42
30 H111 H H4 N N N 0 2.821 -0.543 -1.388
31 H201 H H5 N N N 0 3.561 4.243 0.368
32 H191 H H6 N N N 0 2.114 2.493 -0.58
33 H013 H H7 N N N 0 -8.896 -0.687 1.626
34 H012 H H8 N N N 0 -7.834 -1.926 0.914
35 H011 H H9 N N N 0 -7.39 -1.152 2.454
36 H061 H H10 N N N 0 -3.838 1.688 -2.335
37 H071 H H11 N N N 0 -1.418 1.479 -2.703
38 H211 H H12 N N N 0 5.584 3.619 1.627
39 H221 H H13 N N N 0 6.154 1.246 1.938
40 H241 H H14 N N N 0 -1.021 -0.492 1.088
41 H251 H H15 N N N 0 -3.442 -0.274 1.449
42 H021 H H16 N N N 0 -7.595 0.854 0.477
43 H041 H H17 N N N 0 -5.64 1.611 -0.557
44 H1 H H19 N N N 0 3.921 -4.657 -0.292
45 H101 H H18 N N N 0 0.766 -0.585 0.696



RZR : Chemical Bonds

Total Number of Bonds: 47
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C21 C20 C C doub 1.38 N Y
2 C21 C22 C C sing 1.38 N Y
3 C20 C19 C C sing 1.38 N Y
4 C22 C17 C C doub 1.38 N Y
5 C19 C18 C C doub 1.38 N Y
6 C17 C18 C C sing 1.38 N Y
7 C17 C16 C C sing 1.51 N N
8 C18 C11 C C sing 1.51 N N
9 C16 C12 C C sing 1.54 N N
10 O14 C13 O C doub 1.21 N N
11 O23 C09 O C doub 1.22 N N
12 C11 C12 C C sing 1.54 N N
13 C11 N10 C N sing 1.47 N N
14 C12 C13 C C sing 1.51 N N
15 C13 O15 C O sing 1.34 N N
16 C09 N10 C N sing 1.35 N N
17 C09 C08 C C sing 1.48 N N
18 C08 C07 C C doub 1.4 N Y
19 C08 C24 C C sing 1.4 N Y
20 C07 C06 C C sing 1.38 N Y
21 C24 C25 C C doub 1.38 N Y
22 C06 C05 C C doub 1.39 N Y
23 C25 C05 C C sing 1.39 N Y
24 C05 N04 C N sing 1.39 N N
25 O26 C03 O C doub 1.22 N N
26 N04 C03 N C sing 1.35 N N
27 C03 N02 C N sing 1.35 N N
28 N02 C01 N C sing 1.46 N N
29 C16 H162 C H sing 1.09 N N
30 C16 H161 C H sing 1.09 N N
31 C12 H121 C H sing 1.09 N N
32 C11 H111 C H sing 1.09 N N
33 C20 H201 C H sing 1.08 N N
34 C19 H191 C H sing 1.08 N N
35 C01 H013 C H sing 1.09 N N
36 C01 H012 C H sing 1.09 N N
37 C01 H011 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 C24 H241 C H sing 1.08 N N
43 C25 H251 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



RZR : Used in PDB Entries

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