Chemical Components in the PDB

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9HN : Summary

Code

9HN

One-letter code

X

Molecule name

~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

Systematic names

ProgramVersionName
OpenEye OEToolkits 2.0.6 ~{tert}-butyl (2~{R})-2-[(4~{S})-6-(4-chlorophenyl)-8-methoxy-1-methyl-4~{H}-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]pent-4-enoate

Formula

C27 H29 Cl N4 O3

Formal charge

0

Molecular weight

492.997 Da

SMILES

TypeProgramVersionDescriptor
SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[CH](N=C(c4ccc(Cl)cc4)c2c1)[CH](CC=C)C(=O)OC(C)(C)C
SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=NC2C(CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC
Canonical SMILES CACTVS 3.385 COc1ccc2n3c(C)nnc3[C@@H](N=C(c4ccc(Cl)cc4)c2c1)[C@@H](CC=C)C(=O)OC(C)(C)C
Canonical SMILES OpenEye OEToolkits 2.0.6 Cc1nnc2n1-c3ccc(cc3C(=N[C@H]2[C@@H](CC=C)C(=O)OC(C)(C)C)c4ccc(cc4)Cl)OC

IUPAC InChI

InChI=1S/C27H29ClN4O3/c1-7-8-20(26(33)35-27(3,4)5)24-25-31-30-16(2)32(25)22-14-13-19(34-6)15-21(22)23(29-24)17-9-11-18(28)12-10-17/h7,9-15,20,24H,1,8H2,2-6H3/t20-,24+/m1/s1

IUPAC InChI key

AUNFEHAUQMKWPP-YKSBVNFPSA-N
9HN

wwPDB Information

Atom count

64 (35 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2017-05-24

Last modified at

2018-02-09

Status

Released

Obsoleted

Not Assigned



9HN : Atoms of Molecule

Total Number of Atoms: 64
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CBG C C1 N N N 0 -0.743 4.584 -2.185
2 CBF C C2 N N N 0 -0.885 4.152 -0.724
3 CBH C C3 N N N 0 0.45 4.345 -0.002
4 CBI C C4 N N N 0 -1.96 5.002 -0.043
5 OBD O O1 N N N 0 -1.268 2.753 -0.669
6 CBA C C5 N N N 0 -1.504 2.233 0.546
7 OBE O O2 N N N 0 -1.31 2.898 1.536
8 CBD C C6 R N N 0 -2.01 0.82 0.676
9 CAZ C C7 N N N 0 -3.528 0.837 0.865
10 CBB C C8 N N N 0 -4.183 1.383 -0.378
11 CBC C C9 N N N 0 -5.106 0.685 -0.992
12 CAF C C10 S N N 0 -1.354 0.151 1.885
13 NAE N N1 N N N 0 0.105 0.171 1.733
14 CAG C C11 N Y N 0 -1.787 -1.29 1.971
15 NAH N N2 N Y N 0 -2.43 -1.868 2.944
16 NAI N N3 N Y N 0 -2.586 -3.118 2.678
17 CAJ C C12 N Y N 0 -2.06 -3.394 1.513
18 CAU C C13 N N N 0 -2.016 -4.745 0.845
19 NAA N N4 N Y N 0 -1.56 -2.231 1.02
20 CAB C C14 N Y N 0 -0.965 -2.014 -0.225
21 CAQ C C15 N Y N 0 -1.441 -2.732 -1.317
22 CAR C C16 N Y N 0 -0.911 -2.53 -2.574
23 CAS C C17 N Y N 0 0.105 -1.602 -2.756
24 OAV O O3 N N N 0 0.617 -1.391 -3.998
25 CAW C C18 N N N 0 -0.006 -2.082 -5.082
26 CAT C C19 N Y N 0 0.596 -0.891 -1.679
27 CAC C C20 N Y N 0 0.078 -1.1 -0.393
28 CAD C C21 N N N 0 0.692 -0.374 0.724
29 CAK C C22 N Y N 0 2.168 -0.252 0.687
30 CAL C C23 N Y N 0 2.799 0.806 1.341
31 CAM C C24 N Y N 0 4.174 0.914 1.303
32 CAN C C25 N Y N 0 4.926 -0.025 0.617
33 CLA CL CL1 N N N 0 6.656 0.118 0.573
34 CAO C C26 N Y N 0 4.304 -1.077 -0.033
35 CAP C C27 N Y N 0 2.931 -1.198 0.003
36 HBI H H1 N N N 0 0.023 3.979 -2.67
37 HBG H H2 N N N 0 -1.694 4.447 -2.699
38 HBH H H3 N N N 0 -0.456 5.635 -2.226
39 HBJ H H4 N N N 0 0.788 5.373 -0.132
40 HBK H H5 N N N 0 0.323 4.135 1.06
41 HBL H H6 N N N 0 1.191 3.664 -0.421
42 HBN H H7 N N N 0 -1.736 6.058 -0.191
43 HBO H H8 N N N 0 -2.934 4.773 -0.477
44 HBM H H9 N N N 0 -1.977 4.78 1.024
45 H1 H H10 N N N 0 -1.763 0.261 -0.227
46 HA0 H H11 N N N 0 -3.884 -0.177 1.048
47 HA1 H H12 N N N 0 -3.781 1.469 1.716
48 HBB H H13 N N N 0 -3.891 2.349 -0.762
49 HBC H H14 N N N 0 -5.575 1.077 -1.883
50 HBD H H15 N N N 0 -5.398 -0.281 -0.608
51 HAF H H16 N N N 0 -1.638 0.677 2.797
52 HAV H H17 N N N 0 -2.907 -4.875 0.23
53 HAW H H18 N N N 0 -1.128 -4.81 0.216
54 HAU H H19 N N N 0 -1.982 -5.525 1.605
55 HAQ H H20 N N N 0 -2.233 -3.454 -1.179
56 HAR H H21 N N N 0 -1.285 -3.094 -3.415
57 HAX H H22 N N N 0 0.09 -3.158 -4.93
58 HAY H H23 N N N 0 -1.061 -1.814 -5.126
59 HAZ H H24 N N N 0 0.479 -1.803 -6.018
60 HAT H H25 N N N 0 1.386 -0.17 -1.828
61 HAL H H26 N N N 0 2.214 1.538 1.876
62 HAM H H27 N N N 0 4.664 1.732 1.809
63 HAO H H28 N N N 0 4.896 -1.806 -0.567
64 HAP H H29 N N N 0 2.447 -2.019 -0.505



9HN : Chemical Bonds

Total Number of Bonds: 67
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CLA CAN CL C sing 1.74 N N
2 CAN CAM C C doub 1.38 N Y
3 CAN CAO C C sing 1.38 N Y
4 CAM CAL C C sing 1.38 N Y
5 CAO CAP C C doub 1.38 N Y
6 CAL CAK C C doub 1.39 N Y
7 CBI CBF C C sing 1.53 N N
8 CAP CAK C C sing 1.39 N Y
9 CAK CAD C C sing 1.48 N N
10 CBF CBH C C sing 1.53 N N
11 CBF CBG C C sing 1.53 N N
12 CBF OBD C O sing 1.45 N N
13 OBE CBA O C doub 1.21 N N
14 CAD NAE C N doub 1.29 N N
15 CAD CAC C C sing 1.47 N N
16 CBA OBD C O sing 1.34 N N
17 CBA CBD C C sing 1.51 N N
18 NAE CAF N C sing 1.47 N N
19 CAT CAC C C doub 1.4 N Y
20 CAT CAS C C sing 1.38 N Y
21 CBD CAF C C sing 1.53 N N
22 CBD CAZ C C sing 1.53 N N
23 CAC CAB C C sing 1.4 N Y
24 CAF CAG C C sing 1.51 N N
25 OAV CAS O C sing 1.36 N N
26 OAV CAW O C sing 1.43 N N
27 CAS CAR C C doub 1.39 N Y
28 CAG NAA C N sing 1.36 N Y
29 CAG NAH C N doub 1.3 N Y
30 CAZ CBB C C sing 1.51 N N
31 CAB NAA C N sing 1.4 N N
32 CAB CAQ C C doub 1.39 N Y
33 NAA CAJ N C sing 1.36 N Y
34 NAH NAI N N sing 1.29 N Y
35 CAR CAQ C C sing 1.38 N Y
36 CBB CBC C C doub 1.31 N N
37 CAJ NAI C N doub 1.31 N Y
38 CAJ CAU C C sing 1.51 N N
39 CBG HBI C H sing 1.09 N N
40 CBG HBG C H sing 1.09 N N
41 CBG HBH C H sing 1.09 N N
42 CBH HBJ C H sing 1.09 N N
43 CBH HBK C H sing 1.09 N N
44 CBH HBL C H sing 1.09 N N
45 CBI HBN C H sing 1.09 N N
46 CBI HBO C H sing 1.09 N N
47 CBI HBM C H sing 1.09 N N
48 CBD H1 C H sing 1.09 N N
49 CAZ HA0 C H sing 1.09 N N
50 CAZ HA1 C H sing 1.09 N N
51 CBB HBB C H sing 1.08 N N
52 CBC HBC C H sing 1.08 N N
53 CBC HBD C H sing 1.08 N N
54 CAF HAF C H sing 1.09 N N
55 CAU HAV C H sing 1.09 N N
56 CAU HAW C H sing 1.09 N N
57 CAU HAU C H sing 1.09 N N
58 CAQ HAQ C H sing 1.08 N N
59 CAR HAR C H sing 1.08 N N
60 CAW HAX C H sing 1.09 N N
61 CAW HAY C H sing 1.09 N N
62 CAW HAZ C H sing 1.09 N N
63 CAT HAT C H sing 1.08 N N
64 CAL HAL C H sing 1.08 N N
65 CAM HAM C H sing 1.08 N N
66 CAO HAO C H sing 1.08 N N
67 CAP HAP C H sing 1.08 N N



9HN : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
9HN 5o3i Open in New Window Bound ligand 1 1