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CK4
CK4
Name:4-(2,4-DIMETHYL-1,3-THIAZOL-5-YL)-N-[4-(TRIFLUOROMETHYL)PHENYL]PYRIMIDIN-2-AMINE
Formula:C16 H13 F3 N4 S
SMILES:FC(F)(F)c1ccc(cc1)Nc3nc(c2sc(nc2C)C)ccn3
InChi:InChI=1S/C16H13F3N4S/c1-9-14(24-10(2)21-9)13-7-8-20-15(23-13)22-12-5-3-11(4-6-12)16(17,18)19/h3-8H,1-2H3,(H,20,22,23)
Synonyms:4-(2,4-DIMETHYL-THIAZOL-5-YL)-PYRIMIDIN-2-YL]-(4-TRIFLUOROMETHYL-PHENYL)-AMINE
Definition date:2003-07-07
Last modified:2020-06-17
Identifier:4-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-2-amine
0WU
0WU
Name:(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
Formula:C10 H14 O
SMILES:O=C1C(=CCC(C(=C)C)C1)C
InChi:InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4,9H,1,5-6H2,2-3H3/t9-/m0/s1
Synonyms:S-carvone
Definition date:2012-08-03
Last modified:2020-06-17
Release date:2012-08-24
Identifier:(5S)-2-methyl-5-(prop-1-en-2-yl)cyclohex-2-en-1-one
CKR
CKR
Name:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
Formula:C15 H19 N7 O2
SMILES:O=C2NC(=Nc1cc3nc(nc3cc12)NCCN4CCOCC4)N
InChi:InChI=1S/C15H19N7O2/c16-14-18-10-8-12-11(7-9(10)13(23)21-14)19-15(20-12)17-1-2-22-3-5-24-6-4-22/h7-8H,1-6H2,(H2,17,19,20)(H3,16,18,21,23)
Synonyms:6-Amino-2-[(2-morpholin-4-ylethyl)amino]-8-oxo-7,8-dihydro-1H-imidazo[4,5-G]quinazolin
Definition date:2008-01-30
Last modified:2020-06-17
Identifier:6-amino-2-[(2-morpholin-4-ylethyl)amino]-3,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one
CL5
CL5
Name:N-(3-OXOPROPYL)GLYCINE
Formula:C5 H9 N O3
SMILES:O=CCCNCC(=O)O
InChi:InChI=1S/C5H9NO3/c7-3-1-2-6-4-5(8)9/h3,6H,1-2,4H2,(H,8,9)
Synonyms:FRAGMENT OF CLAVULANIC ACID
Definition date:2006-10-11
Last modified:2020-06-17
Identifier:N-(3-oxopropyl)glycine
CLT
CLT
Name:4-PHENYL-BUTANOIC ACID
Formula:C10 H12 O2
SMILES:O=C(O)CCCc1ccccc1
InChi:InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
Synonyms:GAMMA-PHENYL-BUTYRIC ACID
Definition date:1999-07-08
Last modified:2020-06-17
Identifier:4-phenylbutanoic acid
CLW
CLW
Name:CHLORZOXAZONE
Formula:C7 H4 Cl N O2
SMILES:Clc2cc1c(OC(=O)N1)cc2
InChi:InChI=1S/C7H4ClNO2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10)
Synonyms:5-CHLORO-2-BENZOXAZOLONE
Definition date:2002-07-26
Last modified:2020-06-17
Identifier:5-chloro-1,3-benzoxazol-2(3H)-one
CM5
CM5
Name:5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE
Formula:C23 H42 O11
SMILES:O(CCCCCC1CCCCC1)C3OC(C(OC2OC(CO)C(O)C(O)C2O)C(O)C3O)CO
InChi:InChI=1S/C23H42O11/c24-11-14-16(26)17(27)19(29)23(32-14)34-21-15(12-25)33-22(20(30)18(21)28)31-10-6-2-5-9-13-7-3-1-4-8-13/h13-30H,1-12H2/t14-,15-,16-,17+,18-,19-,20-,21-,22-,23-/m1/s1
Synonyms:5-CYCLOHEXYLPENTYL 4-O-ALPHA-D-GLUCOPYRANOSYL-BETA-D-GLUCOPYRANOSIDE
Definition date:2005-10-27
Last modified:2020-06-17
Identifier:5-cyclohexylpentyl 4-O-alpha-D-glucopyranosyl-beta-D-glucopyranoside
0ZC
0ZC
Name:(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
Formula:C23 H25 N3 O5
SMILES:O=C(NC(C(=O)N3C(C(=O)O)Cc2c1ccccc1nc2C3)CC(C)C)c4occc4
InChi:InChI=1S/C23H25N3O5/c1-13(2)10-17(25-21(27)20-8-5-9-31-20)22(28)26-12-18-15(11-19(26)23(29)30)14-6-3-4-7-16(14)24-18/h3-9,13,17,19,24H,10-12H2,1-2H3,(H,25,27)(H,29,30)/t17-,19-/m0/s1
Synonyms:Furoyl-LeusycloTrp
Definition date:2008-08-05
Last modified:2020-06-17
Identifier:(3R)-2-[N-(furan-2-ylcarbonyl)-L-leucyl]-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
0ZE
0ZE
Name:[[[(4S,5S)-4-[[(3S,6S,8aR)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-b enzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium
Formula:C29 H38 N7 O3 S
SMILES:O=C4N1C(CCC1C(=O)NC(CCCNC(=[NH2+])N)C(O)c2nc3ccccc3s2)CCC4(N)Cc5ccccc5
InChi:InChI=1S/C29H37N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22,24,37H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/p+1/t19-,21+,22+,24+,29+/m1/s1
Synonyms:MOL-168
Definition date:2008-08-05
Last modified:2020-06-17
Identifier:amino{[(4S,5S)-4-({[(3S,6S,8aR)-6-amino-6-benzyl-5-oxooctahydroindolizin-3-yl]carbonyl}amino)-5-(1,3-benzothiazol-2-yl)-5-hydroxypentyl]amino}methaniminium (non-preferred name)
0ZG
0ZG
Name:3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-piperidin-1-ylpropyl]benzenecarboximidamide
Formula:C22 H28 N4 O3 S
SMILES:O=C(N1CCCCC1)C(NS(=O)(=O)c2ccc(cc2)C)Cc3cccc(C(=[N@H])N)c3
InChi:InChI=1S/C22H28N4O3S/c1-16-8-10-19(11-9-16)30(28,29)25-20(22(27)26-12-3-2-4-13-26)15-17-6-5-7-18(14-17)21(23)24/h5-11,14,20,25H,2-4,12-13,15H2,1H3,(H3,23,24)/t20-/m0/s1
Synonyms:4-TAPAP
Definition date:2008-08-05
Last modified:2020-06-17
Identifier:3-[(2S)-2-{[(4-methylphenyl)sulfonyl]amino}-3-oxo-3-(piperidin-1-yl)propyl]benzenecarboximidamide
CMK
CMK
Name:CYTIDINE 5'-MONOPHOSPHATE 3-DEOXY-BETA-D-GULO-OCT-2-ULO-PYRANOSONIC ACID
Formula:C17 H26 N3 O15 P
SMILES:O=C(O)C1(OC(C(O)CO)C(O)C(O)C1)OP(=O)(O)OCC3OC(N2C(=O)N=C(N)C=C2)C(O)C3O
InChi:InChI=1S/C17H26N3O15P/c18-9-1-2-20(16(29)19-9)14-12(26)11(25)8(33-14)5-32-36(30,31)35-17(15(27)28)3-6(22)10(24)13(34-17)7(23)4-21/h1-2,6-8,10-14,21-26H,3-5H2,(H,27,28)(H,30,31)(H2,18,19,29)/t6-,7-,8-,10-,11-,12-,13-,14-,17-/m1/s1
Synonyms:CMP-2-KETO-3-DEOXY-OCTULOSONIC ACID
Definition date:2001-11-21
Last modified:2020-06-17
Identifier:(2R,4R,5R,6R)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}-6-[(1R)-1,2-dihydroxyethyl]-4,5-dihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
0ZP
0ZP
Name:N-[(1R,2R,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2R)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-y l)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide
Formula:C51 H68 N5 O4
SMILES:O=C(NCC(C)CC)C(CC(C)C)CC(O)C(NC(=O)C(NC(=O)C(Cc2c1ccccc1ccc2)Cc4c3ccccc3ccc4)Cc5cnc[nH+]5)CC6CCCCC6
InChi:InChI=1S/C51H67N5O4/c1-5-35(4)31-53-49(58)41(25-34(2)3)29-48(57)46(26-36-15-7-6-8-16-36)55-51(60)47(30-43-32-52-33-54-43)56-50(59)42(27-39-21-13-19-37-17-9-11-23-44(37)39)28-40-22-14-20-38-18-10-12-24-45(38)40/h9-14,17-24,32-36,41-42,46-48,57H,5-8,15-16,25-31H2,1-4H3,(H,52,54)(H,53,58)(H,55,60)(H,56,59)/p+1/t35-,41+,46-,47-,48-/m0/s1
Synonyms:PD125967
Definition date:2008-08-12
Last modified:2020-06-17
Identifier:N-[(1S,2S,4R)-1-(cyclohexylmethyl)-2-hydroxy-6-methyl-4-{[(2S)-2-methylbutyl]carbamoyl}heptyl]-3-(1H-imidazol-3-ium-4-yl)-N~2~-[3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanoyl]-L-alaninamide
CMZ
CMZ
Name:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
Formula:C15 H23 N O3
SMILES:OC(CN1CCOCC1)COc2cc(ccc2C)C
InChi:InChI=1S/C15H23NO3/c1-12-3-4-13(2)15(9-12)19-11-14(17)10-16-5-7-18-8-6-16/h3-4,9,14,17H,5-8,10-11H2,1-2H3/t14-/m0/s1
Synonyms:(S)-1-(2,5-dimethylphenoxy)-3-morpholinopropan-2-ol
Definition date:2007-07-16
Last modified:2020-06-17
Identifier:(2S)-1-(2,5-dimethylphenoxy)-3-morpholin-4-ylpropan-2-ol
CNH
CNH
Name:2-HYDROXY-2-METHYLPROPANENITRILE
Formula:C4 H7 N O
SMILES:N#CC(O)(C)C
InChi:InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3
Synonyms:ACETONE CYANOHYDRIN
Definition date:2000-09-20
Last modified:2020-06-17
Identifier:2-hydroxy-2-methylpropanenitrile
CNL
CNL
Name:1,3,3-TRIMETHYL-2-OXABICYCLO[2.2.2]OCTANE
Formula:C10 H18 O
SMILES:O2C1(CCC(CC1)C2(C)C)C
InChi:InChI=1S/C10H18O/c1-9(2)8-4-6-10(3,11-9)7-5-8/h8H,4-7H2,1-3H3/t8-,10+
Synonyms:1,8-CINEOLE
Definition date:2005-04-04
Last modified:2020-06-17
Identifier:(1s,4s)-1,3,3-trimethyl-2-oxabicyclo[2.2.2]octane
CNU
CNU
Name:5-CYANO-URIDINE-5'-MONOPHOSPHATE
Formula:C10 H12 N3 O9 P
SMILES:N#CC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Synonyms:5-cyano-UMP
Definition date:2007-12-14
Last modified:2020-06-17
Identifier:5-cyanouridine 5'-(dihydrogen phosphate)
CNX
CNX
Name:heptanenitrile
Formula:C7 H13 N
SMILES:N#CCCCCCC
InChi:InChI=1S/C7H13N/c1-2-3-4-5-6-7-8/h2-6H2,1H3
Synonyms:1-cyanohexane
Definition date:2008-06-04
Last modified:2020-06-17
Identifier:heptanenitrile
CO1
CO1
Name:17-[3-(3,3-DIMETHYL-OXIRANYL)-1-METHYL-PROPYL]-10,13-DIMETHYL-2,3,4,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYC LOPENTA[A]PHENANTHREN-3-OL
Formula:C27 H44 O2
SMILES:OC4CC3=CCC5C2C(C(C(CCC1OC1(C)C)C)CC2)(C)CCC5C3(C)CC4
InChi:InChI=1S/C27H44O2/c1-17(6-11-24-25(2,3)29-24)21-9-10-22-20-8-7-18-16-19(28)12-14-26(18,4)23(20)13-15-27(21,22)5/h7,17,19-24,28H,6,8-16H2,1-5H3/t17-,19+,20+,21-,22+,23+,24+,26+,27-/m1/s1
Synonyms:24,25(S)-EPOXYCHOLESTEROL
Definition date:2003-05-13
Last modified:2020-06-17
Identifier:(3beta,14beta,24S)-24,25-epoxycholest-5-en-3-ol
114
114
Name:(3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]h eptanoic acid
Formula:C23 H36 O6
SMILES:O=C(O)CC(O)CC(O)CCC2C(C=CC1=CCCC(OC(=O)C(C)CC)C12)C
InChi:InChI=1S/C23H36O6/c1-4-14(2)23(28)29-20-7-5-6-16-9-8-15(3)19(22(16)20)11-10-17(24)12-18(25)13-21(26)27/h6,8-9,14-15,17-20,22,24-25H,4-5,7,10-13H2,1-3H3,(H,26,27)/t14-,15-,17+,18+,19-,20-,22-/m0/s1
Synonyms:Hydrolyzed Compactin
Definition date:2001-01-15
Last modified:2020-06-17
Identifier:(3R,5R)-3,5-dihydroxy-7-[(1S,2S,8S,8aR)-2-methyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptanoic acid
115
115
Name:(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
Formula:C24 H26 F N O4
SMILES:c12ccccc1n(c(c2c3ccc(cc3)F)C=CC(CC(O)CC(=O)O)O)C(C)C
InChi:InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1
Synonyms:FLUVASTATIN
Definition date:2001-01-16
Last modified:2020-06-17
Identifier:(3R,5S,6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid
116
116
Name:7-[4-(4-FLUORO-PHENYL)-5-HYDROXYMETHYL-2,6-DIISOPROPYL-PYRIDIN-3-YL]-3,5-DIHYDROXY-HEPTANOIC ACID
Formula:C26 H36 F N O5
SMILES:O=C(O)CC(O)CC(O)CCc1c(nc(c(c1c2ccc(F)cc2)COC)C(C)C)C(C)C
InChi:InChI=1S/C26H36FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-9,15-16,19-20,29-30H,10-14H2,1-5H3,(H,31,32)/t19-,20-/m1/s1
Synonyms:CERIVASTATIN
Definition date:2001-01-16
Last modified:2020-06-17
Identifier:(3R,5R)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-bis(1-methylethyl)pyridin-3-yl]-3,5-dihydroxyheptanoic acid
117
117
Name:7-[2-(4-FLUORO-PHENYL)-5-ISOPROPYL-3-PHENYL-4-PHENYLCARBAMOYL-PYRROL-1-YL]- 3,5-DIHYDROXY-HEPTANOIC ACID
Formula:C33 H35 F N2 O5
SMILES:O=C(O)CC(O)CC(O)CCn2c(c(c(c2c1ccc(F)cc1)c3ccccc3)C(=O)Nc4ccccc4)C(C)C
InChi:InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
Synonyms:ATORVASTATIN
Definition date:2001-01-17
Last modified:2020-06-17
Identifier:(3R,5R)-7-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl]-3,5-dihydroxyheptanoic acid
11D
11D
Name:11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
Formula:C23 H34 N2 O4 S
SMILES:O=C(O)CCCCCCCCCCNS(=O)(=O)c2cccc1c(cccc12)N(C)C
InChi:InChI=1S/C23H34N2O4S/c1-25(2)21-15-11-14-20-19(21)13-12-16-22(20)30(28,29)24-18-10-8-6-4-3-5-7-9-17-23(26)27/h11-16,24H,3-10,17-18H2,1-2H3,(H,26,27)
Synonyms:11-(Dansylamino)undecanoic acid
Definition date:2010-07-20
Last modified:2020-06-17
Identifier:11-({[5-(dimethylamino)naphthalen-1-yl]sulfonyl}amino)undecanoic acid
11F
11F
Name:5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
Formula:C22 H22 N4 O
SMILES:C(#CC(c2ccc(c1ccccc1)c(OC)c2)C)c3c(nc(nc3C)N)N
InChi:InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)17-10-12-19(20(13-17)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)/t14-/m1/s1
Synonyms:2,4-Diamino-5-[3S-(3-methoxy-4-phenylphenyl)but-1-ynyl]-6-methylpyrimidine
Definition date:2009-01-13
Last modified:2020-06-17
Identifier:5-[(3S)-3-(2-methoxybiphenyl-4-yl)but-1-yn-1-yl]-6-methylpyrimidine-2,4-diamine
COK
COK
Name:[(2R,3S,4R,5R)-5-(6-AMINO-9H-PURIN-9-YL)-4-HYDROXY-3-(PHOSPHONOOXY)TETRAHYDROFURAN-2-YL]METHYL (3R)-3-HYDROXY-4-{[3-({2-[(2-HYDROXYETHYL)DITHIO]ETHYL}AMINO)-3-OXOPROPYL]AMINO}-2,2-DIMETHYL-4-OXOBUTYL DIHYDROGEN DIPHOSPHATE
Formula:C23 H40 N7 O17 P3 S2
SMILES:O=C(NCCSSCCO)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O
InChi:InChI=1S/C23H40N7O17P3S2/c1-23(2,18(34)21(35)26-4-3-14(32)25-5-7-51-52-8-6-31)10-44-50(41,42)47-49(39,40)43-9-13-17(46-48(36,37)38)16(33)22(45-13)30-12-29-15-19(24)27-11-28-20(15)30/h11-13,16-18,22,31,33-34H,3-10H2,1-2H3,(H,25,32)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)/t13-,16-,17-,18+,22-/m1/s1
Synonyms:S-(THIOETHYLHYDROXY)COENZYME A
Definition date:2006-03-22
Last modified:2020-06-17
Identifier:[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-3-hydroxy-4-{[3-({2-[(2-hydroxyethyl)disulfanyl]ethyl}amino)-3-oxopropyl]amino}-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)

245663

PDB entries from 2025-12-03

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