LigandBoxID:D07474

NAME:Atorvastatin;Lipitor;Sortis
SMILES: CC(c4n(c(c(c4C(Nc1ccccc1)=O)c2ccccc2)c3ccc(cc3)F)CCC(CC(CC(=O)O)O)O)C

2D 3D

select 3D conformers:
SDF file MOL2 file

Compound ID of the source

KEGG_DRUG
D07474

Calculated physical properties

MOLECULAR_FORMULA MOLECULAR_WEIGHT MOLECULAR_CHARGE NUM_OF_DONOR
C33H34N2O5F 557.642 -1 3
NUM_OF_ACCEPTOR NUM_OF_CHIRAL_ATOMS LUMO HOMO
5 2 1.2678 -4.2117
LOGS LOGP    
-8.5046 4.6243    

Links to the same SMILES compounds

LIGANDBOX C06834 D00887 D02258 HTS1610-00000207 HTS1610-00000208
HTS1610-00156779 HTS1610-00156780 HTS1610-02012275 HTS1610-02012276 KSH2016-00017404 KSH2016-02043244
KSH2016-03834053 PDB_117
CHEMBL CHEMBL1207181 CHEMBL1487 CHEMBL1628348 CHEMBL1790017 CHEMBL356308
CHEMBL393220
ZINC ZINC03920719 ZINC11615926 ZINC11615927 ZINC11615928
PUBCHEM 10175674 10197223 10290282 10312594 10507504
10510480 10555355 10558245 10558246 10582141 10603355
10650977 10724962 10745515 10820136 11158939 11192814
11193880 11227182 11227754 11240264 11309033 11320458
11446244 11480082 11491564 11498587 11512841 11512844
11513059 11534518 11535034 11541957 11556295 11556397
11571331 11600471 11629195 11635912 11650424 11651062
11664607 11665242 11665325 11671871 11672002 11678646
11679426 11692811 11804370 11849168 11981015 11981054
11981082 11982385 11982798 11982821 12002500 15378998
15942640 15968809 16007392 16045875 16048657 16058715
16061456 17589822 18183309 20112005 21029434 21862717
21989732 22032989 2250 22723479 23623638 23649458
23654481 23654556 23664158 23665101 23673060 23679108
23681325 23692729 23695834 24743827 24758651 24808531
24809770 24825728 24825729 24849182 24864099 24875347
24905391 24905396 24960041 24970339 25001854 25066265
25112946 25141466 25141467 25141919 25141920 25143995
25143996 25143997 25145111 25145242 25145243 25145244
25145388 25154724 25164918 25164919 25164920 25165119
25165120 25165121 25165122 25165316 25165317 25165318
25165524 25165525 25165526 25229627 42066746 42609614
42622982 42641180 44129651 44243324 44361309 44602839
44610681 45139144 45489609 46191707 46200919 46220488
4636594 46780491 46783619 46856298 46856304 46871966
46902102 49831243 49836090 49849491 49849492 49849493
49849494 50915462 51039411 51041359 51041360 51052071
51052072 51353531 53233816 53233817 53233818 53233924
53233925 53233926 53234037 53234038 53252956 53253094
53253095 53259003 53327461 53385494 53394886 53395282
53396297 53492261 53492736 54596149 54761508 54761509
56595207 56599288 56968100 57330718 57787083 57787084
58332311 58879005 59043179 59089932 59346965 59346966
59346967 59346968 60151643 60822 60823 6093359
62976 656846 9808782 9809749 9811345 9811759
9811821 9812043 9812098 9833468 9851656 9874740
9876010 9876918 9897535 9898051 9898391 9917057
9919250 9919320 9919591 9919995 9939961 9941272
9963199 9963207 9963323 9963549


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