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



RTU : Atoms of Molecule

Total Number of Atoms: 41
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C02 C C1 N N N 0 1.928 -2.399 0.093
2 C03 C C2 R N N 0 2.388 -1.548 -1.063
3 C04 C C3 N N N 0 3.814 -1.012 -0.817
4 C05 C C4 N Y N 0 3.622 0.331 -0.145
5 C06 C C5 N Y N 0 4.515 1.111 0.58
6 C08 C C6 N Y N 0 4.106 2.325 1.109
7 C09 C C7 N Y N 0 2.809 2.759 0.914
8 C10 C C8 N Y N 0 1.922 1.983 0.193
9 C11 C C9 N Y N 0 2.326 0.769 -0.337
10 C12 C C10 R N N 0 1.557 -0.25 -1.152
11 C14 C C11 N N N 0 -0.806 0.316 -0.969
12 C15 C C12 N Y N 0 -2.148 0.105 -0.391
13 C16 C C13 N Y N 0 -3.213 0.905 -0.795
14 C17 C C14 N Y N 0 -4.473 0.695 -0.242
15 C18 C C15 N Y N 0 -4.662 -0.319 0.717
16 C20 C C16 N Y N 0 -6.64 0.693 0.389
17 C21 C C17 N Y N 0 -5.783 1.327 -0.425
18 C22 C C18 N Y N 0 -3.582 -1.109 1.108
19 C23 C C19 N Y N 0 -2.35 -0.905 0.561
20 N13 N N1 N N N 0 0.226 -0.459 -0.578
21 N19 N N2 N Y N 0 -5.988 -0.292 1.079
22 O01 O O1 N N N 0 1.132 -3.457 -0.128
23 O07 O O2 N N N 0 5.79 0.683 0.771
24 O24 O O3 N N N 0 -0.631 1.188 -1.798
25 O25 O O4 N N N 0 2.281 -2.133 1.217
26 H031 H H1 N N N 0 2.339 -2.107 -1.997
27 H042 H H2 N N N 0 4.364 -1.688 -0.161
28 H041 H H3 N N N 0 4.341 -0.891 -1.763
29 H081 H H4 N N N 0 4.8 2.931 1.673
30 H091 H H5 N N N 0 2.488 3.704 1.326
31 H101 H H6 N N N 0 0.909 2.324 0.043
32 H121 H H7 N N N 0 1.476 0.078 -2.188
33 H161 H H8 N N N 0 -3.062 1.681 -1.53
34 H201 H H9 N N N 0 -7.69 0.927 0.487
35 H211 H H10 N N N 0 -6.014 2.148 -1.089
36 H221 H H11 N N N 0 -3.722 -1.887 1.843
37 H231 H H12 N N N 0 -1.52 -1.525 0.867
38 H131 H H13 N N N 0 0.086 -1.155 0.083
39 H191 H H14 N N N 0 -6.4 -0.885 1.726
40 H1 H H15 N N N 0 0.863 -3.973 0.644
41 H071 H H16 N N N 0 6.407 0.966 0.082



RTU : Chemical Bonds

Total Number of Bonds: 44
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C09 C08 C C doub 1.38 N Y
2 C09 C10 C C sing 1.38 N Y
3 C08 C06 C C sing 1.39 N Y
4 C10 C11 C C doub 1.38 N Y
5 C06 O07 C O sing 1.36 N N
6 C06 C05 C C doub 1.39 N Y
7 C11 C05 C C sing 1.38 N Y
8 C11 C12 C C sing 1.51 N N
9 C05 C04 C C sing 1.51 N N
10 C12 C03 C C sing 1.54 N N
11 C12 N13 C N sing 1.46 N N
12 C03 C04 C C sing 1.54 N N
13 C03 C02 C C sing 1.51 N N
14 O24 C14 O C doub 1.22 N N
15 N13 C14 N C sing 1.35 N N
16 O25 C02 O C doub 1.21 N N
17 C14 C15 C C sing 1.48 N N
18 C02 O01 C O sing 1.34 N N
19 C15 C16 C C doub 1.39 N Y
20 C15 C23 C C sing 1.4 N Y
21 C16 C17 C C sing 1.39 N Y
22 C23 C22 C C doub 1.36 N Y
23 C17 C21 C C sing 1.47 N Y
24 C17 C18 C C doub 1.41 N Y
25 C21 C20 C C doub 1.34 N Y
26 C22 C18 C C sing 1.39 N Y
27 C18 N19 C N sing 1.37 N Y
28 C20 N19 C N sing 1.37 N Y
29 C03 H031 C H sing 1.09 N N
30 C04 H042 C H sing 1.09 N N
31 C04 H041 C H sing 1.09 N N
32 C08 H081 C H sing 1.08 N N
33 C09 H091 C H sing 1.08 N N
34 C10 H101 C H sing 1.08 N N
35 C12 H121 C H sing 1.09 N N
36 C16 H161 C H sing 1.08 N N
37 C20 H201 C H sing 1.08 N N
38 C21 H211 C H sing 1.08 N N
39 C22 H221 C H sing 1.08 N N
40 C23 H231 C H sing 1.08 N N
41 N13 H131 N H sing 0.97 N N
42 N19 H191 N H sing 0.97 N N
43 O01 H1 O H sing 0.97 N N
44 O07 H071 O H sing 0.97 N N



RTU : Used in PDB Entries

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