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1XP0_VDN_A_201
RCSB PDB01141521343D
Coordinates from PDB:1XP0:A:201 Model:1 without hydrogens
34 37 0 0 0 0 999 V2000
-17.3110 28.7690 59.4250 C 0 0 0 0 0 0 0 0 0 0 0 0
-18.4240 27.7500 59.5520 C 0 0 0 0 0 0 0 0 0 0 0 0
-19.4990 28.3170 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
-20.6790 27.6470 60.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
-20.8720 26.3220 60.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.0880 25.7000 60.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.1120 26.3870 61.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.9030 27.7070 61.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.7100 28.3360 61.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.5130 25.6830 61.4210 S 0 0 0 0 0 0 0 0 0 0 0 0
-25.6280 26.5010 61.0510 O 0 0 0 0 0 0 0 0 0 0 0 0
-24.5590 24.4480 60.7000 O 0 0 0 0 0 0 0 0 0 0 0 0
-23.9260 24.9690 67.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-24.6520 25.3890 62.9190 N 0 0 0 0 0 0 0 0 0 0 0 0
-23.5890 24.5300 63.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.7010 24.3520 64.9680 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.9540 25.6730 65.5070 N 0 0 0 0 0 0 0 0 0 0 0 0
-25.3030 26.1390 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
-25.4770 26.3040 63.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.3800 25.9480 66.8200 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3890 29.7160 61.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.0380 30.7260 60.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.9950 32.0290 60.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.5360 32.3970 62.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.9910 31.5330 63.1240 N 0 0 0 0 0 0 0 0 0 0 0 0
-22.0380 30.1810 62.8070 N 0 0 0 0 0 0 0 0 0 0 0 0
-20.5730 32.8270 60.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
-21.7100 33.6360 62.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.2670 33.3890 64.0670 N 0 0 0 0 0 0 0 0 0 0 0 0
-22.4610 32.0570 64.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.3840 35.0070 62.3250 C 0 0 0 0 0 0 0 0 0 0 0 0
-23.0180 31.3240 65.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-21.8600 30.6260 66.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-22.4100 29.8920 67.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
6 7 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
8 9 2 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
17 20 1 0 0 0 0
18 19 1 0 0 0 0
21 22 2 0 0 0 0
21 26 1 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
23 27 2 0 0 0 0
24 25 1 0 0 0 0
24 28 2 0 0 0 0
25 26 1 0 0 0 0
25 30 1 0 0 0 0
28 29 1 0 0 0 0
28 31 1 0 0 0 0
29 30 2 0 0 0 0
30 32 1 0 0 0 0
32 33 1 0 0 0 0
33 34 1 0 0 0 0
A 1
C1
A 2
C2
A 3
O3
A 4
C4
A 5
C5
A 6
C6
A 7
C7
A 8
C8
A 9
C9
A 10
S10
A 11
O11
A 12
O12
A 13
C13
A 14
N14
A 15
C15
A 16
C16
A 17
N17
A 18
C18
A 19
C19
A 20
C20
A 21
C21
A 22
N22
A 23
C23
A 24
C24
A 25
N25
A 26
N26
A 27
O27
A 28
C28
A 29
N29
A 30
C30
A 31
C31
A 32
C32
A 33
C33
A 34
C34
M END
> <InstanceId>
1XP0_VDN_A_201
> <ChemCompId>
VDN
> <PdbId>
1XP0
> <ChainId>
A
> <ResidueNumber>
201
> <InsertionCode>
> <Model>
1
> <AltIds>
> <MissingHeavyAtoms>
0
> <ObservedFormula>
C23 N6 O4 S
> <Name>
2-{2-ETHOXY-5-[(4-ETHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-5-METHYL-7-PROPYLIMIDAZO[5,1-F][1,2,4]TRIAZIN-4(1H)-ONE
> <SystematicName>
2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonyl-phenyl]-5-methyl-7-propyl-1H-imidazo[5,1-f][1,2,4]triazin-4-one
> <Synonyms>
VARDENAFIL, LEVITRA
> <Type>
NON-POLYMER
> <Formula>
C23 H32 N6 O4 S
> <MolecularWeight>
488.603
> <ModifiedDate>
2011-06-04
> <Parent>
> <OneLetterCode>
> <SubcomponentList>
> <AmbiguousFlag>
N
> <InChI>
InChI=1S/C23H32N6O4S/c1-5-8-20-24-16(4)21-23(30)25-22(26-29(20)21)18-15-17(9-10-19(18)33-7-3)34(31,32)28-13-11-27(6-2)12-14-28/h9-10,15H,5-8,11-14H2,1-4H3,(H,25,26,30)
> <InChIKey>
SECKRCOLJRRGGV-UHFFFAOYSA-N
> <SMILES>
CCCc1nc(c2n1NC(=NC2=O)c3cc(ccc3OCC)S(=O)(=O)N4CCN(CC4)CC)C
$$$$
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