Chemical Components in the PDB

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QR0 : Summary

Code

QR0

One-letter code

X

Molecule name

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

Systematic names

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

Formula

C20 H18 N4 O4

Formal charge

0

Molecular weight

378.381 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 O=C(O)C1Cc2c(cccc2O)C1NC(=O)c1ccc(Nn2ccnc2)cc1
SMILES CACTVS 3.385 OC(=O)[CH]1Cc2c(O)cccc2[CH]1NC(=O)c3ccc(Nn4ccnc4)cc3
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)CC(C2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O
Canonical SMILES CACTVS 3.385 OC(=O)[C@H]1Cc2c(O)cccc2[C@H]1NC(=O)c3ccc(Nn4ccnc4)cc3
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(c(c1)O)C[C@@H]([C@@H]2NC(=O)c3ccc(cc3)Nn4ccnc4)C(=O)O

IUPAC InChI

InChI=1S/C20H18N4O4/c25-17-3-1-2-14-15(17)10-16(20(27)28)18(14)22-19(26)12-4-6-13(7-5-12)23-24-9-8-21-11-24/h1-9,11,16,18,23,25H,10H2,(H,22,26)(H,27,28)/t16-,18+/m0/s1

IUPAC InChI key

YYYJOMDAFKUPDC-FUHWJXTLSA-N
QR0

wwPDB Information

Atom count

46 (28 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



QR0 : 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 -3.718 -0.694 -0.309
2 C16 C C2 N Y N 0 -2.288 0.267 1.36
3 C17 C C3 N Y N 0 -3.551 0.044 0.86
4 C15 C C4 N Y N 0 -1.173 -0.248 0.692
5 C14 C C5 N N N 0 0.182 -0.01 1.225
6 C12 C C6 S N N 0 2.602 -0.271 1.11
7 C11 C C7 N Y N 0 3.277 0.85 0.348
8 C10 C C8 N Y N 0 2.786 2.077 -0.065
9 C02 C C9 N N N 0 3.026 -2.293 -0.318
10 C03 C C10 S N N 0 3.494 -1.509 0.882
11 C04 C C11 N N N 0 4.877 -0.877 0.619
12 C05 C C12 N Y N 0 4.584 0.501 0.066
13 C06 C C13 N Y N 0 5.399 1.384 -0.632
14 C08 C C14 N Y N 0 4.903 2.611 -1.043
15 C09 C C15 N Y N 0 3.596 2.955 -0.76
16 C21 C C16 N Y N 0 -5.869 1.315 -0.22
17 C22 C C17 N Y N 0 -7.106 1.825 -0.068
18 C24 C C18 N Y N 0 -7.349 -0.255 -0.587
19 C25 C C19 N Y N 0 -2.609 -1.207 -0.976
20 C26 C C20 N Y N 0 -1.344 -0.987 -0.481
21 N13 N N1 N N N 0 1.256 -0.507 0.581
22 N19 N N2 N N N 0 -4.996 -0.922 -0.808
23 N20 N N3 N Y N 0 -6.023 -0.004 -0.552
24 N23 N N4 N Y N 0 -7.991 0.844 -0.301
25 O01 O O1 N N N 0 3.385 -1.973 -1.426
26 O07 O O2 N N N 0 6.685 1.044 -0.91
27 O27 O O3 N N N 0 0.329 0.634 2.246
28 O28 O O4 N N N 0 2.211 -3.347 -0.154
29 H161 H H1 N N N 0 -2.159 0.839 2.267
30 H171 H H2 N N N 0 -4.413 0.441 1.375
31 H121 H H3 N N N 0 2.553 -0.03 2.172
32 H101 H H4 N N N 0 1.764 2.349 0.155
33 H031 H H5 N N N 0 3.516 -2.14 1.77
34 H042 H H6 N N N 0 5.441 -0.8 1.548
35 H041 H H7 N N N 0 5.431 -1.469 -0.11
36 H081 H H8 N N N 0 5.537 3.297 -1.585
37 H091 H H9 N N N 0 3.207 3.91 -1.08
38 H211 H H10 N N N 0 -4.935 1.845 -0.107
39 H221 H H11 N N N 0 -7.344 2.845 0.195
40 H241 H H12 N N N 0 -7.804 -1.207 -0.818
41 H251 H H13 N N N 0 -2.742 -1.779 -1.883
42 H261 H H14 N N N 0 -0.484 -1.386 -1.0
43 H131 H H15 N N N 0 1.139 -1.02 -0.234
44 H191 H H16 N N N 0 -5.176 -1.717 -1.334
45 H071 H H17 N N N 0 6.797 0.584 -1.753
46 H1 H H18 N N N 0 1.938 -3.818 -0.953



QR0 : Chemical Bonds

Total Number of Bonds: 49
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 C02 O01 C O doub 1.21 N N
2 C04 C03 C C sing 1.54 N N
3 C05 C04 C C sing 1.51 N N
4 C06 C05 C C doub 1.39 N Y
5 O07 C06 O C sing 1.36 N N
6 C08 C06 C C sing 1.39 N Y
7 C09 C08 C C doub 1.38 N Y
8 C10 C09 C C sing 1.38 N Y
9 C11 C10 C C doub 1.38 N Y
10 C12 C11 C C sing 1.51 N N
11 N13 C12 N C sing 1.47 N N
12 C14 N13 C N sing 1.35 N N
13 C16 C15 C C doub 1.4 N Y
14 C17 C16 C C sing 1.38 N Y
15 C18 C17 C C doub 1.39 N Y
16 N20 N19 N N sing 1.4 N N
17 C21 N20 C N sing 1.37 N Y
18 C22 C21 C C doub 1.35 N Y
19 N23 C22 N C sing 1.34 N Y
20 C24 N23 C N doub 1.3 N Y
21 N19 C18 N C sing 1.39 N N
22 C25 C18 C C sing 1.39 N Y
23 C26 C25 C C doub 1.38 N Y
24 C15 C14 C C sing 1.48 N N
25 O27 C14 O C doub 1.22 N N
26 C03 C02 C C sing 1.51 N N
27 O28 C02 O C sing 1.34 N N
28 C03 C12 C C sing 1.54 N N
29 C05 C11 C C sing 1.38 N Y
30 C15 C26 C C sing 1.4 N Y
31 N20 C24 N C sing 1.35 N Y
32 C16 H161 C H sing 1.08 N N
33 C17 H171 C H sing 1.08 N N
34 C12 H121 C H sing 1.09 N N
35 C10 H101 C H sing 1.08 N N
36 C03 H031 C H sing 1.09 N N
37 C04 H042 C H sing 1.09 N N
38 C04 H041 C H sing 1.09 N N
39 C08 H081 C H sing 1.08 N N
40 C09 H091 C H sing 1.08 N N
41 C21 H211 C H sing 1.08 N N
42 C22 H221 C H sing 1.08 N N
43 C24 H241 C H sing 1.08 N N
44 C25 H251 C H sing 1.08 N N
45 C26 H261 C H sing 1.08 N N
46 N13 H131 N H sing 0.97 N N
47 N19 H191 N H sing 0.97 N N
48 O07 H071 O H sing 0.97 N N
49 O28 H1 O H sing 0.97 N N



QR0 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
QR0 5sqe Open in New Window Bound ligand 1 1