Chemical Components in the PDB

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811 : Summary

Code

811

One-letter code

X

Molecule name

2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid

Synonyms

Cilofexor

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.7 2-[3-[4-[[3-[2,6-bis(chloranyl)phenyl]-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]-2-chloranyl-phenyl]-3-oxidanyl-azetidin-1-yl]pyridine-4-carboxylic acid

Formula

C28 H22 Cl3 N3 O5

Formal charge

0

Molecular weight

586.85 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl
Canonical SMILES CACTVS 3.385 OC(=O)c1ccnc(c1)N2CC(O)(C2)c3ccc(OCc4c(onc4c5c(Cl)cccc5Cl)C6CC6)cc3Cl
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)c2c(c(on2)C3CC3)COc4ccc(c(c4)Cl)C5(CN(C5)c6cc(ccn6)C(=O)O)O)Cl

IUPAC InChI

InChI=1S/C28H22Cl3N3O5/c29-20-2-1-3-21(30)24(20)25-18(26(39-33-25)15-4-5-15)12-38-17-6-7-19(22(31)11-17)28(37)13-34(14-28)23-10-16(27(35)36)8-9-32-23/h1-3,6-11,15,37H,4-5,12-14H2,(H,35,36)

IUPAC InChI key

KZSKGLFYQAYZCO-UHFFFAOYSA-N
811

wwPDB Information

Atom count

61 (39 without Hydrogen)

Polymer type

Bound ligand

Type description

non-polymer

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2021-11-10

Last modified at

2022-03-11

Status

Released

Obsoleted

Not Assigned



811 : Atoms of Molecule

Total Number of Atoms: 61
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 OBL O O1 N N N 0 -9.939 2.184 0.069
2 CBK C C1 N N N 0 -8.632 2.036 -0.221
3 OBM O O2 N N N 0 -8.087 2.815 -0.976
4 CBI C C2 N Y N 0 -7.861 0.925 0.381
5 CBJ C C3 N Y N 0 -6.506 0.755 0.093
6 CBH C C4 N Y N 0 -8.47 0.02 1.258
7 CBG C C5 N Y N 0 -7.718 -1.003 1.799
8 NBF N N1 N Y N 0 -6.44 -1.137 1.501
9 CBE C C6 N Y N 0 -5.821 -0.303 0.681
10 NBB N N2 N N N 0 -4.471 -0.486 0.405
11 CBC C C7 N N N 0 -4.286 -1.243 -0.848
12 CBA C C8 N N N 0 -3.938 -1.657 1.125
13 CAZ C C9 N N N 0 -3.16 -2.017 -0.148
14 OBD O O3 N N N 0 -3.139 -3.415 -0.445
15 CAD C C10 N Y N 0 -1.806 -1.364 -0.25
16 CAC C C11 N Y N 0 -1.226 -1.166 -1.49
17 CLG CL CL1 N N N 0 -2.058 -1.671 -2.928
18 CAB C C12 N Y N 0 0.017 -0.567 -1.586
19 CAE C C13 N Y N 0 -1.148 -0.958 0.896
20 CAF C C14 N Y N 0 0.094 -0.358 0.806
21 CAA C C15 N Y N 0 0.681 -0.164 -0.437
22 OAH O O4 N N N 0 1.902 0.426 -0.527
23 CAI C C16 N N N 0 2.527 0.815 0.697
24 CAJ C C17 N Y N 0 3.863 1.446 0.401
25 CAN C C18 N Y N 0 4.141 2.755 0.207
26 CAO C C19 N N N 0 3.161 3.898 0.245
27 CAP C C20 N N N 0 3.729 5.318 0.198
28 CAQ C C21 N N N 0 3.009 4.741 -1.023
29 OAM O O5 N Y N 0 5.459 2.838 -0.024
30 NAL N N3 N Y N 0 5.991 1.752 0.008
31 CAK C C22 N Y N 0 5.126 0.803 0.266
32 CAT C C25 N Y N 0 6.221 -2.699 -0.56
33 CAR C C23 N Y N 0 5.405 -0.649 0.389
34 CAS C C24 N Y N 0 5.963 -1.347 -0.681
35 CLY CL CL2 N N N 0 6.333 -0.52 -2.162
36 CAU C C26 N Y N 0 5.927 -3.36 0.619
37 CAV C C27 N Y N 0 5.373 -2.672 1.684
38 CAW C C28 N Y N 0 5.115 -1.319 1.577
39 CLX CL CL3 N N N 0 4.42 -0.458 2.914
40 H1 H H1 N N N 0 -10.401 2.924 -0.348
41 H2 H H2 N N N 0 -5.998 1.434 -0.576
42 H3 H H3 N N N 0 -9.516 0.121 1.509
43 H4 H H4 N N N 0 -8.182 -1.704 2.477
44 H5 H H5 N N N 0 -5.142 -1.864 -1.11
45 H6 H H6 N N N 0 -3.939 -0.629 -1.679
46 H7 H H7 N N N 0 -3.296 -1.394 1.966
47 H8 H H8 N N N 0 -4.701 -2.388 1.39
48 H9 H H9 N N N 0 -2.429 -3.901 -0.004
49 H10 H H10 N N N 0 0.47 -0.412 -2.554
50 H11 H H11 N N N 0 -1.604 -1.109 1.863
51 H12 H H12 N N N 0 0.607 -0.041 1.701
52 H13 H H13 N N N 0 1.893 1.533 1.217
53 H14 H H14 N N N 0 2.672 -0.064 1.327
54 H15 H H15 N N N 0 2.269 3.733 0.849
55 H16 H H16 N N N 0 3.211 6.087 0.771
56 H17 H H17 N N N 0 4.812 5.425 0.14
57 H18 H H18 N N N 0 3.619 4.469 -1.884
58 H19 H H19 N N N 0 2.017 5.13 -1.253
59 H20 H H20 N N N 0 6.653 -3.241 -1.388
60 H21 H H21 N N N 0 6.13 -4.417 0.708
61 H22 H H22 N N N 0 5.146 -3.193 2.602



811 : Chemical Bonds

Total Number of Bonds: 66
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 OBM CBK O C doub 1.21 N N
2 CBK OBL C O sing 1.35 N N
3 CBK CBI C C sing 1.48 N N
4 CBH CBI C C doub 1.4 N Y
5 CBH CBG C C sing 1.38 N Y
6 CBI CBJ C C sing 1.4 N Y
7 CBG NBF C N doub 1.32 N Y
8 CBJ CBE C C doub 1.39 N Y
9 NBF CBE N C sing 1.32 N Y
10 CBE NBB C N sing 1.39 N N
11 CBC NBB C N sing 1.48 N N
12 CBC CAZ C C sing 1.54 N N
13 NBB CBA N C sing 1.47 N N
14 OBD CAZ O C sing 1.43 N N
15 CAU CAT C C doub 1.38 N Y
16 CAU CAV C C sing 1.38 N Y
17 CAZ CBA C C sing 1.53 N N
18 CAZ CAD C C sing 1.51 N N
19 CAT CAS C C sing 1.38 N Y
20 CLG CAC CL C sing 1.74 N N
21 CAV CAW C C doub 1.38 N Y
22 CAD CAC C C doub 1.38 N Y
23 CAD CAE C C sing 1.38 N Y
24 CAC CAB C C sing 1.38 N Y
25 CAS CLY C CL sing 1.74 N N
26 CAS CAR C C doub 1.39 N Y
27 CAE CAF C C doub 1.38 N Y
28 CAB CAA C C doub 1.39 N Y
29 CAW CAR C C sing 1.39 N Y
30 CAW CLX C CL sing 1.74 N N
31 CAR CAK C C sing 1.48 N N
32 CAF CAA C C sing 1.39 N Y
33 CAA OAH C O sing 1.36 N N
34 CAI OAH C O sing 1.43 N N
35 CAI CAJ C C sing 1.51 N N
36 CAK CAJ C C sing 1.42 N Y
37 CAK NAL C N doub 1.31 N Y
38 CAJ CAN C C doub 1.35 N Y
39 NAL OAM N O sing 1.21 N Y
40 CAN OAM C O sing 1.34 N Y
41 CAN CAO C C sing 1.51 N N
42 CAO CAQ C C sing 1.53 N N
43 CAO CAP C C sing 1.53 N N
44 CAQ CAP C C sing 1.53 N N
45 OBL H1 O H sing 0.97 N N
46 CBJ H2 C H sing 1.08 N N
47 CBH H3 C H sing 1.08 N N
48 CBG H4 C H sing 1.08 N N
49 CBC H5 C H sing 1.09 N N
50 CBC H6 C H sing 1.09 N N
51 CBA H7 C H sing 1.09 N N
52 CBA H8 C H sing 1.09 N N
53 OBD H9 O H sing 0.97 N N
54 CAB H10 C H sing 1.08 N N
55 CAE H11 C H sing 1.08 N N
56 CAF H12 C H sing 1.08 N N
57 CAI H13 C H sing 1.09 N N
58 CAI H14 C H sing 1.09 N N
59 CAO H15 C H sing 1.09 N N
60 CAP H16 C H sing 1.09 N N
61 CAP H17 C H sing 1.09 N N
62 CAQ H18 C H sing 1.09 N N
63 CAQ H19 C H sing 1.09 N N
64 CAT H20 C H sing 1.08 N N
65 CAU H21 C H sing 1.08 N N
66 CAV H22 C H sing 1.08 N N



811 : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
811 7vue Open in New Window Bound ligand 1 1