Chemical Components in the PDB

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CIH : Summary

Code

CIH

One-letter code

X

Molecule name

(2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide

Systematic names

ProgramVersionName
ACDLabs 10.04 (2Z)-2-cyano-N-(2,2'-dichlorobiphenyl-4-yl)-3-hydroxybut-2-enamide
OpenEye OEToolkits 1.5.0 (Z)-N-[3-chloro-4-(2-chlorophenyl)phenyl]-2-cyano-3-hydroxy-but-2-enamide

Formula

C17 H12 Cl2 N2 O2

Formal charge

0

Molecular weight

347.195 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 Clc2cc(ccc2c1c(Cl)cccc1)NC(=O)C(/C#N)=C(\O)C
SMILES CACTVS 3.341 CC(O)=C(C#N)C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
SMILES OpenEye OEToolkits 1.5.0 CC(=C(C#N)C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)O
Canonical SMILES CACTVS 3.341 C/C(O)=C(C#N)/C(=O)Nc1ccc(c(Cl)c1)c2ccccc2Cl
Canonical SMILES OpenEye OEToolkits 1.5.0 C/C(=C(\C#N)/C(=O)Nc1ccc(c(c1)Cl)c2ccccc2Cl)/O

IUPAC InChI

InChI=1S/C17H12Cl2N2O2/c1-10(22)14(9-20)17(23)21-11-6-7-13(16(19)8-11)12-4-2-3-5-15(12)18/h2-8,22H,1H3,(H,21,23)/b14-10-

IUPAC InChI key

DDSLONVJHZPSBB-UVTDQMKNSA-N
CIH

wwPDB Information

Atom count

35 (23 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2008-12-16

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



CIH : Atoms of Molecule

Total Number of Atoms: 35
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CLAE CL CLAE N N N 0 3.207 -0.068 2.108
2 CAS C CAS N Y N 0 3.943 -0.48 0.591
3 CAJ C CAJ N Y N 0 5.29 -0.781 0.534
4 CAH C CAH N Y N 0 5.878 -1.108 -0.674
5 CAI C CAI N Y N 0 5.122 -1.136 -1.832
6 CAL C CAL N Y N 0 3.775 -0.837 -1.788
7 CAV C CAV N Y N 0 3.175 -0.512 -0.573
8 CAW C CAW N Y N 0 1.727 -0.196 -0.519
9 CAT C CAT N Y N 0 1.305 1.086 -0.167
10 CAN C CAN N Y N 0 -0.043 1.378 -0.118
11 CLAF CL CLAF N N N 0 2.474 2.314 0.208
12 CAM C CAM N Y N 0 0.786 -1.178 -0.824
13 CAK C CAK N Y N 0 -0.559 -0.882 -0.774
14 CAU C CAU N Y N 0 -0.979 0.395 -0.418
15 NAO N NAO N N N 0 -2.343 0.692 -0.367
16 CAQ C CAQ N N N 0 -3.226 -0.254 0.011
17 OAC O OAC N N N 0 -2.828 -1.335 0.401
18 CAR C CAR N N N 0 -4.668 0.022 -0.047
19 CAG C CAG N N N 0 -5.137 1.295 -0.505
20 NAA N NAA N N N 0 -5.508 2.305 -0.869
21 CAP C CAP N N N 0 -5.561 -0.935 0.336
22 CAB C CAB N N N 0 -7.04 -0.653 0.277
23 OAD O OAD N N N 0 -5.121 -2.13 0.767
24 HAJ H HAJ N N N 0 5.885 -0.76 1.435
25 HAH H HAH N N N 0 6.931 -1.342 -0.714
26 HAI H HAI N N N 0 5.587 -1.391 -2.773
27 HAL H HAL N N N 0 3.186 -0.859 -2.693
28 HAN H HAN N N N 0 -0.371 2.37 0.154
29 HAM H HAM N N N 0 1.111 -2.17 -1.101
30 HAK H HAK N N N 0 -1.288 -1.642 -1.011
31 HNAO H HNAO N N N 0 -2.656 1.58 -0.605
32 HAB H HAB N N N 0 -7.426 -0.942 -0.7
33 HABA H HABA N N N 0 -7.55 -1.224 1.054
34 HABB H HABB N N N 0 -7.213 0.412 0.436
35 HOAD H HOAD N N N 0 -5.792 -2.776 1.028



CIH : Chemical Bonds

Total Number of Bonds: 36
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CLAE CAS CL C sing 1.74 N N
2 CAS CAJ C C doub 1.38 N Y
3 CAS CAV C C sing 1.39 N Y
4 CAJ CAH C C sing 1.38 N Y
5 CAH CAI C C doub 1.38 N Y
6 CAI CAL C C sing 1.38 N Y
7 CAL CAV C C doub 1.39 N Y
8 CAV CAW C C sing 1.48 N Y
9 CAW CAT C C doub 1.39 N Y
10 CAW CAM C C sing 1.39 N Y
11 CAT CAN C C sing 1.38 N Y
12 CAT CLAF C CL sing 1.74 N N
13 CAN CAU C C doub 1.39 N Y
14 CAM CAK C C doub 1.38 N Y
15 CAK CAU C C sing 1.39 N Y
16 CAU NAO C N sing 1.4 N N
17 NAO CAQ N C sing 1.35 N N
18 CAQ OAC C O doub 1.22 N N
19 CAQ CAR C C sing 1.47 N N
20 CAR CAG C C sing 1.43 N N
21 CAR CAP C C doub 1.36 N N
22 CAG NAA C N trip 1.14 N N
23 CAP CAB C C sing 1.51 N N
24 CAP OAD C O sing 1.34 N N
25 CAJ HAJ C H sing 1.08 N N
26 CAH HAH C H sing 1.08 N N
27 CAI HAI C H sing 1.08 N N
28 CAL HAL C H sing 1.08 N N
29 CAN HAN C H sing 1.08 Z N
30 CAM HAM C H sing 1.08 N N
31 CAK HAK C H sing 1.08 N N
32 NAO HNAO N H sing 0.97 N N
33 CAB HAB C H sing 1.09 N N
34 CAB HABA C H sing 1.09 N N
35 CAB HABB C H sing 1.09 N N
36 OAD HOAD O H sing 0.97 N N



CIH : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
CIH 3fj6 Open in New Window Bound ligand 1 1