Chemical Components in the PDB

pdbe.org/chem
spacer

1CQ : Summary

Code

1CQ

One-letter code

X

Molecule name

4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol

Systematic names

ProgramVersionName
ACDLabs 12.01 4,4'-{3-[(4-hydroxyphenyl)amino]-1H-pyrazole-4,5-diyl}diphenol
OpenEye OEToolkits 1.7.6 4-[5-(4-hydroxyphenyl)-3-[(4-hydroxyphenyl)amino]-1H-pyrazol-4-yl]phenol

Formula

C21 H17 N3 O3

Formal charge

0

Molecular weight

359.378 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 Oc4ccc(c1c(c(nn1)Nc2ccc(O)cc2)c3ccc(O)cc3)cc4
SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O
Canonical SMILES CACTVS 3.370 Oc1ccc(Nc2n[nH]c(c3ccc(O)cc3)c2c4ccc(O)cc4)cc1
Canonical SMILES OpenEye OEToolkits 1.7.6 c1cc(ccc1c2c([nH]nc2Nc3ccc(cc3)O)c4ccc(cc4)O)O

IUPAC InChI

InChI=1S/C21H17N3O3/c25-16-7-1-13(2-8-16)19-20(14-3-9-17(26)10-4-14)23-24-21(19)22-15-5-11-18(27)12-6-15/h1-12,25-27H,(H2,22,23,24)

IUPAC InChI key

VIJBEUTVNBPGIU-UHFFFAOYSA-N
1CQ

wwPDB Information

Atom count

44 (27 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2013-05-30

Last modified at

2013-06-28

Status

Released

Obsoleted

Not Assigned



1CQ : Atoms of Molecule

Total Number of Atoms: 44
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N Y N 0 -1.155 0.375 0.139
2 CAB C CAB N Y N 0 0.23 0.108 0.088
3 CAC C CAC N Y N 0 0.887 1.329 0.164
4 CAF C CAF N Y N 0 0.865 -1.226 -0.031
5 CAG C CAG N Y N 0 2.348 1.542 0.142
6 CAI C CAI N Y N 0 -3.513 -0.175 0.03
7 CAJ C CAJ N Y N 0 -3.847 1.036 -0.562
8 CAK C CAK N Y N 0 -5.169 1.433 -0.621
9 CAL C CAL N Y N 0 -6.161 0.623 -0.089
10 CAM C CAM N Y N 0 -5.828 -0.586 0.502
11 CAN C CAN N Y N 0 -4.507 -0.985 0.563
12 CAO C CAO N Y N 0 0.733 -2.157 0.998
13 CAP C CAP N Y N 0 1.321 -3.399 0.882
14 CAQ C CAQ N Y N 0 2.044 -3.723 -0.258
15 CAR C CAR N Y N 0 2.177 -2.798 -1.285
16 CAS C CAS N Y N 0 1.591 -1.554 -1.175
17 CAT C CAT N Y N 0 3.186 0.731 0.91
18 CAU C CAU N Y N 0 4.549 0.933 0.887
19 CAV C CAV N Y N 0 5.09 1.942 0.1
20 CAW C CAW N Y N 0 4.26 2.75 -0.666
21 CAX C CAX N Y N 0 2.897 2.551 -0.652
22 H1 H H1 N N N 0 0.167 -1.908 1.883
23 H10 H H10 N N N 0 2.253 3.177 -1.252
24 H11 H H11 N N N 0 0.088 3.248 0.332
25 H12 H H12 N N N 0 -1.954 -1.526 0.086
26 H13 H H13 N N N 0 -3.075 1.666 -0.976
27 H14 H H14 N N N 0 -5.429 2.375 -1.082
28 H15 H H15 N N N 0 -7.926 0.723 -0.944
29 H16 H H16 N N N 0 -6.602 -1.216 0.916
30 H17 H H17 N N N 0 -4.248 -1.929 1.02
31 H2 H H2 N N N 0 1.218 -4.121 1.679
32 H3 H H3 N N N 0 2.054 -5.615 -0.779
33 H4 H H4 N N N 0 2.74 -3.053 -2.171
34 H5 H H5 N N N 0 1.695 -0.835 -1.975
35 H6 H H6 N N N 0 2.766 -0.053 1.523
36 H7 H H7 N N N 0 5.198 0.307 1.481
37 H8 H H8 N N N 0 6.896 1.629 -0.601
38 H9 H H9 N N N 0 4.685 3.533 -1.277
39 NAD N NAD N Y N 0 -0.071 2.294 0.264
40 NAE N NAE N Y N 0 -1.324 1.67 0.249
41 NAH N NAH N N N 0 -2.175 -0.581 0.085
42 OAY O OAY N N N 0 2.622 -4.948 -0.37
43 OAZ O OAZ N N N 0 6.434 2.138 0.08
44 OBA O OBA N N N 0 -7.462 1.015 -0.147



1CQ : 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 OBA CAL O C sing 1.36 N N
2 CAK CAL C C doub 1.39 N Y
3 CAK CAJ C C sing 1.38 N Y
4 OAY CAQ O C sing 1.36 N N
5 CAL CAM C C sing 1.39 N Y
6 CAP CAQ C C doub 1.39 N Y
7 CAP CAO C C sing 1.38 N Y
8 CAQ CAR C C sing 1.39 N Y
9 CAO CAF C C doub 1.39 N Y
10 CAJ CAI C C doub 1.39 N Y
11 CAM CAN C C doub 1.38 N Y
12 CAR CAS C C doub 1.38 N Y
13 CAF CAS C C sing 1.39 N Y
14 CAF CAB C C sing 1.48 N N
15 CAI CAN C C sing 1.39 N Y
16 CAI NAH C N sing 1.4 N N
17 CAB CAC C C doub 1.39 N Y
18 CAB CAA C C sing 1.41 N Y
19 CAT CAG C C doub 1.4 N Y
20 CAT CAU C C sing 1.38 N Y
21 CAG CAC C C sing 1.48 N N
22 CAG CAX C C sing 1.4 N Y
23 CAU CAV C C doub 1.39 N Y
24 CAC NAD C N sing 1.36 N Y
25 CAA NAH C N sing 1.4 N N
26 CAA NAE C N doub 1.31 N Y
27 CAV CAW C C sing 1.39 N Y
28 CAV OAZ C O sing 1.36 N N
29 CAX CAW C C doub 1.38 N Y
30 NAD NAE N N sing 1.4 N Y
31 CAO H1 C H sing 1.08 N N
32 CAP H2 C H sing 1.08 N N
33 OAY H3 O H sing 0.97 N N
34 CAR H4 C H sing 1.08 N N
35 CAS H5 C H sing 1.08 N N
36 CAT H6 C H sing 1.08 N N
37 CAU H7 C H sing 1.08 N N
38 OAZ H8 O H sing 0.97 N N
39 CAW H9 C H sing 1.08 N N
40 CAX H10 C H sing 1.08 N N
41 NAD H11 N H sing 0.97 N N
42 NAH H12 N H sing 0.97 N N
43 CAJ H13 C H sing 1.08 N N
44 CAK H14 C H sing 1.08 N N
45 OBA H15 O H sing 0.97 N N
46 CAM H16 C H sing 1.08 N N
47 CAN H17 C H sing 1.08 N N



1CQ : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
1CQ 4ktl Open in New Window Bound ligand 1 1