Chemical Components in the PDB

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NVP : Summary

Code

NVP

One-letter code

X

Molecule name

11-CYCLOPROPYL-5,11-DIHYDRO-4-METHYL-6H-DIPYRIDO[3,2-B:2',3'-E][1,4]DIAZEPIN-6-ONE

Synonyms

NON-NUCLEOSIDE RT INHIBITOR NEVIRAPINE

Systematic names

ProgramVersionName
ACDLabs 10.04 11-cyclopropyl-4-methyl-5,11-dihydro-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one

Formula

C15 H14 N4 O

Formal charge

0

Molecular weight

266.298 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 10.04 O=C2Nc1c(ccnc1N(c3ncccc23)C4CC4)C
SMILES CACTVS 3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4
Canonical SMILES CACTVS 3.341 Cc1ccnc2N(C3CC3)c4ncccc4C(=O)Nc12
Canonical SMILES OpenEye OEToolkits 1.5.0 Cc1ccnc2c1NC(=O)c3cccnc3N2C4CC4

IUPAC InChI

InChI=1S/C15H14N4O/c1-9-6-8-17-14-12(9)18-15(20)11-3-2-7-16-13(11)19(14)10-4-5-10/h2-3,6-8,10H,4-5H2,1H3,(H,18,20)

IUPAC InChI key

NQDJXKOVJZTUJA-UHFFFAOYSA-N
NVP

wwPDB Information

Atom count

34 (20 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2000-08-15

Last modified at

2011-06-04

Status

Released

Obsoleted

Not Assigned



NVP : Atoms of Molecule

Total Number of Atoms: 34
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 C10 C C10 N Y N 0 1.29 0.051 -1.128
2 C11 C C11 N Y N 0 2.174 0.678 -2.015
3 C12 C C12 N Y N 0 1.645 1.45 -3.035
4 C13 C C13 N Y N 0 0.273 1.578 -3.15
5 C15 C C15 N Y N 0 -0.088 0.266 -1.283
6 C2 C C2 N Y N 0 -0.872 0.066 0.974
7 C4 C C4 N Y N 0 -1.821 1.12 2.801
8 C5 C C5 N Y N 0 -0.697 0.896 3.569
9 C6 C C6 N Y N 0 0.376 0.213 3.016
10 C7 C C7 N Y N 0 0.282 -0.218 1.697
11 C9 C C9 N N N 0 1.806 -0.842 -0.088
12 CA C CA N N N 0 -2.014 -1.212 -0.818
13 CB C CB N N N 0 -3.026 -0.703 -1.847
14 CC C CC N N N 0 -1.947 -1.704 -2.265
15 CD C CD N N N 0 1.62 -0.049 3.825
16 H11 H H11 N N N 0 3.242 0.562 -1.906
17 H12 H H12 N N N 0 2.299 1.947 -3.736
18 H13 H H13 N N N 0 -0.138 2.165 -3.957
19 HC4 H HC4 N N N 0 -2.666 1.637 3.232
20 HC5 H HC5 N N N 0 -0.653 1.248 4.589
21 HCA H HCA N N N 0 -2.372 -1.913 -0.064
22 HCB1 H 1HCB N N N 0 -4.049 -1.069 -1.769
23 HCB2 H 2HCB N N N 0 -2.919 0.325 -2.191
24 HCC1 H 1HCC N N N 0 -1.13 -1.334 -2.885
25 HCC2 H 2HCC N N N 0 -2.261 -2.729 -2.463
26 HCD1 H 1HCD N N N 0 1.521 -1.003 4.344
27 HCD2 H 2HCD N N N 0 2.484 -0.085 3.161
28 HCD3 H 3HCD N N N 0 1.755 0.749 4.554
29 HN8 H HN8 N N N 0 1.761 -1.601 1.719
30 N1 N N1 N N N 0 -0.976 -0.279 -0.372
31 N14 N N14 N Y N 0 -0.541 0.997 -2.29
32 N3 N N3 N Y N 0 -1.878 0.712 1.548
33 N8 N N8 N N N 0 1.331 -0.95 1.144
34 OE O OE N N N 0 2.752 -1.547 -0.381



NVP : Chemical Bonds

Total Number of Bonds: 37
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 N1 CA N C sing 1.47 N N
2 N1 C2 N C sing 1.39 N N
3 N1 C15 N C sing 1.38 N N
4 CA CB C C sing 1.53 N N
5 CA CC C C sing 1.53 N N
6 CA HCA C H sing 1.09 N N
7 CB CC C C sing 1.53 N N
8 CB HCB1 C H sing 1.09 N N
9 CB HCB2 C H sing 1.09 N N
10 CC HCC1 C H sing 1.09 N N
11 CC HCC2 C H sing 1.09 N N
12 N3 C4 N C doub 1.32 N Y
13 N3 C2 N C sing 1.33 N Y
14 C4 C5 C C sing 1.38 N Y
15 C4 HC4 C H sing 1.08 N N
16 C5 C6 C C doub 1.39 N Y
17 C5 HC5 C H sing 1.08 N N
18 C6 CD C C sing 1.51 N N
19 C6 C7 C C sing 1.39 N Y
20 CD HCD1 C H sing 1.09 N N
21 CD HCD2 C H sing 1.09 N N
22 CD HCD3 C H sing 1.09 N N
23 C2 C7 C C doub 1.39 N Y
24 C7 N8 C N sing 1.39 N N
25 N8 C9 N C sing 1.32 N N
26 N8 HN8 N H sing 0.97 N N
27 C9 OE C O doub 1.22 N N
28 C9 C10 C C sing 1.46 N N
29 C10 C15 C C doub 1.4 N Y
30 C10 C11 C C sing 1.4 N Y
31 C15 N14 C N sing 1.32 N Y
32 C11 C12 C C doub 1.38 N Y
33 C11 H11 C H sing 1.08 N N
34 C12 C13 C C sing 1.38 N Y
35 C12 H12 C H sing 1.08 N N
36 C13 N14 C N doub 1.32 N Y
37 C13 H13 C H sing 1.08 N N



NVP : Used in PDB Entries

Total Number of PDB Entries: 22
Ligand Code PDB Entry ID Type Total Distinct
NVP 1fkp Open in New Window Bound ligand 1 1
NVP 1jlb Open in New Window Bound ligand 1 1
NVP 1jlf Open in New Window Bound ligand 1 1
NVP 1lw0 Open in New Window Bound ligand 1 1
NVP 1lwc Open in New Window Bound ligand 1 1
NVP 1lwe Open in New Window Bound ligand 1 1
NVP 1lwf Open in New Window Bound ligand 1 1
NVP 1s1u Open in New Window Bound ligand 1 1
NVP 1s1x Open in New Window Bound ligand 1 1
NVP 1vrt Open in New Window Bound ligand 1 1
NVP 2hnd Open in New Window Bound ligand 1 1
NVP 2hny Open in New Window Bound ligand 1 1
NVP 3hvt Open in New Window Bound ligand 1 1
NVP 3lp0 Open in New Window Bound ligand 1 1
NVP 3lp1 Open in New Window Bound ligand 1 1
NVP 3qip Open in New Window Bound ligand 1 1
NVP 3v81 Open in New Window Bound ligand 2 1
NVP 4b3q Open in New Window Bound ligand 1 1
NVP 4puo Open in New Window Bound ligand 2 1
NVP 4pwd Open in New Window Bound ligand 2 1
NVP 4q0b Open in New Window Bound ligand 2 1
NVP 5hbm Open in New Window Bound ligand 1 1