Chemical Components in the PDB

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LNP : Summary

Code

LNP

One-letter code

X

Molecule name

(3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol

Systematic names

ProgramVersionName
ACDLabs 12.01 (3alpha,9beta,10alpha,13alpha)-30-cyclopropylidenelanost-7-en-3-ol
OpenEye OEToolkits 1.7.0 (3S,5S,9S,10R,13R,14S,17R)-14-(cyclopropylidenemethyl)-4,4,10,13-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol

Formula

C33 H54 O

Formal charge

0

Molecular weight

466.781 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 OC5C(C1C(C3C(=CC1)C4(\C=C2/CC2)C(CC3)(C)C(C(C)CCCC(C)C)CC4)(C)CC5)(C)C
SMILES CACTVS 3.370 CC(C)CCC[CH](C)[CH]1CC[C]2(C=C3CC3)C4=CC[CH]5C(C)(C)[CH](O)CC[C]5(C)[CH]4CC[C]12C
SMILES OpenEye OEToolkits 1.7.0 CC(C)CCCC(C)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C=C5CC5
Canonical SMILES CACTVS 3.370 CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(C=C3CC3)C4=CC[C@@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]12C
Canonical SMILES OpenEye OEToolkits 1.7.0 C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@@H]3C2=CC[C@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=C5CC5

IUPAC InChI

InChI=1S/C33H54O/c1-22(2)9-8-10-23(3)25-16-20-33(21-24-11-12-24)27-13-14-28-30(4,5)29(34)17-18-31(28,6)26(27)15-19-32(25,33)7/h13,21-23,25-26,28-29,34H,8-12,14-20H2,1-7H3/t23-,25-,26-,28-,29+,31-,32-,33-/m1/s1

IUPAC InChI key

JMJLBCGVSMHFQK-SIDBGHOXSA-N
LNP

wwPDB Information

Atom count

88 (34 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2010-11-03

Last modified at

2011-11-25

Status

Released

Obsoleted

Not Assigned



LNP : Atoms of Molecule

Total Number of Atoms: 88
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C CAA N N N 0 -1.155 0.954 -1.698
2 CAB C CAB S N N 0 -1.73 0.814 -0.294
3 CAC C CAC N N N 0 -1.326 -0.488 0.322
4 CAD C CAD S N N 0 0.062 -0.984 0.06
5 CAE C CAE R N N 0 0.92 0.183 -0.491
6 CAF C CAF N N N 0 0.352 0.688 -1.783
7 CAG C CAG R N N 0 -3.236 1.074 -0.282
8 CAH C CAH S N N 0 -3.89 0.587 1.003
9 CAI C CAI N N N 0 -3.592 -0.904 1.211
10 CAJ C CAJ N N N 0 -2.142 -1.221 1.015
11 CAK C CAK N N N 0 -3.888 0.434 -1.503
12 CAL C CAL N N N 0 -5.389 0.727 -1.512
13 CAM C CAM S N N 0 -6.033 0.156 -0.251
14 CAN C CAN N N N 0 -5.41 0.755 1.01
15 CAO C CAO N N N 0 0.906 -1.401 1.275
16 CAP C CAP N N N 0 2.328 -1.466 0.639
17 CAQ C CAQ R N N 0 2.31 -0.477 -0.555
18 CAR C CAR N N N 0 0.008 -2.138 -0.928
19 CAT C CAT N N N 0 -3.355 2.603 -0.409
20 CAS C CAS N N N 0 1.058 1.327 0.517
21 CAV C CAV R N N 0 3.391 0.591 -0.374
22 CAW C CAW N N N 0 -5.992 -0.024 2.213
23 CAX C CAX N N N 0 -5.856 2.203 1.195
24 CAY C CAY N N N 0 3.35 1.563 -1.555
25 CAZ C CAZ N N N 0 4.765 -0.079 -0.312
26 CBA C CBA N N N 0 5.832 0.974 -0.006
27 CBB C CBB N N N 0 7.206 0.304 0.056
28 CBC C CBC N N N 0 8.273 1.357 0.362
29 CBD C CBD N N N 0 8.039 1.929 1.761
30 CBE C CBE N N N 0 9.659 0.711 0.301
31 CBF C CBF N N N 0 0.357 -3.343 -0.548
32 CBG C CBG N N N 0 0.627 -4.785 -0.891
33 CBH C CBH N N N 0 0.786 -4.286 0.547
34 OBH O OBH N N N 0 -7.435 0.446 -0.265
35 HAF H HAF N N N 0 0.553 -0.024 -2.589
36 HAA H HAA N N N 0 -1.665 0.248 -2.363
37 HAAA H HAAA N N N 0 -1.348 1.962 -2.076
38 HAB H HAB N N N 0 -1.33 1.632 0.32
39 HAFA H HAFA N N N 0 0.857 1.629 -2.049
40 HAH H HAH N N N 0 -3.471 1.144 1.852
41 HAI H HAI N N N 0 -3.84 -1.196 2.237
42 HAIA H HAIA N N N 0 -4.188 -1.496 0.516
43 HAJ H HAJ N N N 0 -1.746 -2.112 1.484
44 HAK H HAK N N N 0 -3.445 0.846 -2.413
45 HAKA H HAKA N N N 0 -3.728 -0.645 -1.485
46 HAL H HAL N N N 0 -5.578 1.792 -1.592
47 HALA H HALA N N N 0 -5.835 0.236 -2.387
48 HAM H HAM N N N 0 -5.901 -0.929 -0.238
49 HAO H HAO N N N 0 0.856 -0.692 2.086
50 HAOA H HAOA N N N 0 0.607 -2.397 1.615
51 HAP H HAP N N N 0 3.072 -1.151 1.371
52 HAPA H HAPA N N N 0 2.543 -2.474 0.296
53 HAQ H HAQ N N N 0 2.438 -0.995 -1.498
54 HAR H HAR N N N 0 -0.319 -1.966 -1.943
55 HAS H HAS N N N 0 1.678 1.002 1.353
56 HASA H HASA N N N 0 1.522 2.185 0.032
57 HASB H HASB N N N 0 0.071 1.607 0.885
58 HAT H HAT N N N 0 -2.692 2.955 -1.2
59 HATA H HATA N N N 0 -4.383 2.869 -0.652
60 HATB H HATB N N N 0 -3.073 3.07 0.535
61 HAV H HAV N N N 0 3.21 1.137 0.552
62 HAX H HAX N N N 0 -5.629 2.771 0.292
63 HAW H HAW N N N 0 -5.573 0.37 3.138
64 HAWA H HAWA N N N 0 -7.077 0.089 2.229
65 HAWB H HAWB N N N 0 -5.738 -1.08 2.12
66 HAXA H HAXA N N N 0 -6.929 2.232 1.382
67 HAXB H HAXB N N N 0 -5.327 2.641 2.042
68 HAY H HAY N N N 0 3.367 1.001 -2.489
69 HAYA H HAYA N N N 0 2.438 2.158 -1.505
70 HAYB H HAYB N N N 0 4.216 2.223 -1.512
71 HAZ H HAZ N N N 0 4.765 -0.835 0.473
72 HAZA H HAZA N N N 0 4.983 -0.55 -1.27
73 HBA H HBA N N N 0 5.832 1.73 -0.791
74 HBAA H HBAA N N N 0 5.614 1.445 0.952
75 HBB H HBB N N N 0 7.206 -0.452 0.841
76 HBBA H HBBA N N N 0 7.424 -0.167 -0.902
77 HBC H HBC N N N 0 8.214 2.159 -0.374
78 HBD H HBD N N N 0 8.098 1.128 2.497
79 HBDA H HBDA N N N 0 8.799 2.68 1.979
80 HBDB H HBDB N N N 0 7.051 2.39 1.804
81 HBE H HBE N N N 0 9.826 0.302 -0.696
82 HBEA H HBEA N N N 0 10.419 1.461 0.519
83 HBEB H HBEB N N N 0 9.718 -0.091 1.037
84 HBG H HBG N N N 0 -0.231 -5.418 -1.116
85 HBGA H HBGA N N N 0 1.537 -5.01 -1.446
86 HBH H HBH N N N 0 1.801 -4.183 0.931
87 HBHA H HBHA N N N 0 0.034 -4.587 1.276
88 HOBH H HOBH N N N 0 -7.907 0.073 -1.022



LNP : Chemical Bonds

Total Number of Bonds: 92
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 CAA CAB C C sing 1.52 N N
2 CAA CAF C C sing 1.53 N N
3 CAB CAC C C sing 1.5 N N
4 CAB CAG C C sing 1.53 N N
5 CAC CAD C C sing 1.5 N N
6 CAC CAJ C C doub 1.3 N N
7 CAD CAE C C sing 1.55 N N
8 CAD CAO C C sing 1.54 N N
9 CAD CAR C C sing 1.52 N N
10 CAE CAF C C sing 1.5 N N
11 CAE CAQ C C sing 1.54 N N
12 CAE CAS C C sing 1.53 N N
13 CAG CAH C C sing 1.52 N N
14 CAG CAK C C sing 1.52 N N
15 CAG CAT C C sing 1.54 N N
16 CAH CAI C C sing 1.53 N N
17 CAH CAN C C sing 1.53 N N
18 CAI CAJ C C sing 1.5 N N
19 CAK CAL C C sing 1.53 N N
20 CAL CAM C C sing 1.53 N N
21 CAM CAN C C sing 1.53 N N
22 CAM OBH C O sing 1.43 N N
23 CAN CAW C C sing 1.55 N N
24 CAN CAX C C sing 1.53 N N
25 CAO CAP C C sing 1.56 N N
26 CAP CAQ C C sing 1.55 N N
27 CAQ CAV C C sing 1.53 N N
28 CAR CBF C C doub 1.31 N N
29 CAV CAY C C sing 1.53 N N
30 CAV CAZ C C sing 1.53 N N
31 CAZ CBA C C sing 1.53 N N
32 CBA CBB C C sing 1.53 N N
33 CBB CBC C C sing 1.53 N N
34 CBC CBD C C sing 1.53 N N
35 CBC CBE C C sing 1.53 N N
36 CBF CBG C C sing 1.51 N N
37 CBF CBH C C sing 1.51 N N
38 CBG CBH C C sing 1.53 N N
39 CAA HAA C H sing 1.1 N N
40 CAA HAAA C H sing 1.09 N N
41 CAB HAB C H sing 1.1 N N
42 CAF HAF C H sing 1.09 N N
43 CAF HAFA C H sing 1.1 N N
44 CAH HAH C H sing 1.1 N N
45 CAI HAI C H sing 1.1 N N
46 CAI HAIA C H sing 1.09 N N
47 CAJ HAJ C H sing 1.08 N N
48 CAK HAK C H sing 1.09 N N
49 CAK HAKA C H sing 1.09 N N
50 CAL HAL C H sing 1.08 N N
51 CAL HALA C H sing 1.1 N N
52 CAM HAM C H sing 1.09 N N
53 CAO HAO C H sing 1.08 N N
54 CAO HAOA C H sing 1.09 N N
55 CAP HAP C H sing 1.09 N N
56 CAP HAPA C H sing 1.09 N N
57 CAQ HAQ C H sing 1.08 N N
58 CAR HAR C H sing 1.08 N N
59 CAS HAS C H sing 1.09 N N
60 CAS HASA C H sing 1.09 N N
61 CAS HASB C H sing 1.09 N N
62 CAT HAT C H sing 1.09 N N
63 CAT HATA C H sing 1.09 N N
64 CAT HATB C H sing 1.09 N N
65 CAV HAV C H sing 1.09 N N
66 CAW HAW C H sing 1.09 N N
67 CAW HAWA C H sing 1.09 N N
68 CAW HAWB C H sing 1.09 N N
69 CAX HAX C H sing 1.09 N N
70 CAX HAXA C H sing 1.09 N N
71 CAX HAXB C H sing 1.09 N N
72 CAY HAY C H sing 1.09 N N
73 CAY HAYA C H sing 1.09 N N
74 CAY HAYB C H sing 1.09 N N
75 CAZ HAZ C H sing 1.09 N N
76 CAZ HAZA C H sing 1.09 N N
77 CBA HBA C H sing 1.09 N N
78 CBA HBAA C H sing 1.09 N N
79 CBB HBB C H sing 1.09 N N
80 CBB HBBA C H sing 1.09 N N
81 CBC HBC C H sing 1.09 N N
82 CBD HBD C H sing 1.09 N N
83 CBD HBDA C H sing 1.09 N N
84 CBD HBDB C H sing 1.09 N N
85 CBE HBE C H sing 1.09 N N
86 CBE HBEA C H sing 1.09 N N
87 CBE HBEB C H sing 1.09 N N
88 CBG HBG C H sing 1.09 N N
89 CBG HBGA C H sing 1.09 N N
90 CBH HBH C H sing 1.09 N N
91 CBH HBHA C H sing 1.09 N N
92 OBH HOBH O H sing 0.97 N N



LNP : Used in PDB Entries

Total Number of PDB Entries: 1
Ligand Code PDB Entry ID Type Total Distinct
LNP 3p99 Open in New Window Bound ligand 4 1