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SSO
SSO
Name:1,4-DIDEOXY-1,4-[[2S,3S)-2,4-DIHYDROXY-3-(SULFOXY)BUTYL]EPISULFONIUMYLIDENE]-D-ARABINITOL INNER SALT
Formula:C9 H18 O9 S2
SMILES:[O-]S([O-])([O-])OC(CO)C(O)C[S+]1C(CO)C(O)C(O)C1
InChi:InChI=1S/C9H20O9S2/c10-1-7(18-20(15,16)17)5(12)3-19-4-6(13)9(14)8(19)2-11/h5-14H,1-4H2,(H2-,15,16,17)/p-2/t5-,6-,7+,8-,9+,19-/m1/s1
Synonyms:SALACINOL
Definition date:2004-06-22
Last modified:2021-03-01
Identifier:({[(1S,2S)-3-[(2R,3S,4S)-3,4-dihydroxy-2-(hydroxymethyl)tetrahydrothiophenium-1-yl]-2-hydroxy-1-(hydroxymethyl)propyl]oxy}-lambda~4~-sulfanetriyl)trioxidanide (non-preferred name)
TMC
TMC
Name:1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE
Formula:C12 H16 N2 O4
SMILES:O=C1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C
InChi:InChI=1S/C12H16N2O4/c1-6-4-14(11(18)13-10(6)17)8-2-9(16)12(5-15)3-7(8)12/h4,7-9,15-16H,2-3,5H2,1H3,(H,13,17,18)/t7-,8+,9+,12+/m1/s1
Synonyms:(N)-METHANOCARBA-THYMIDINE
Definition date:2000-05-24
Last modified:2021-03-01
Identifier:1-[(1S,2S,4S,5R)-4-hydroxy-5-(hydroxymethyl)bicyclo[3.1.0]hex-2-yl]-5-methylpyrimidine-2,4(1H,3H)-dione
SSS
SSS
Name:N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
Formula:C13 H19 N4 O12 P
SMILES:O=C(O)CC(C(=O)O)NC(=O)c1ncn(c1N)C2OC(C(O)C2O)COP(=O)(O)O
InChi:InChI=1S/C13H19N4O12P/c14-10-7(11(22)16-4(13(23)24)1-6(18)19)15-3-17(10)12-9(21)8(20)5(29-12)2-28-30(25,26)27/h3-5,8-9,12,20-21H,1-2,14H2,(H,16,22)(H,18,19)(H,23,24)(H2,25,26,27)/t4-,5+,8+,9-,12+/m0/s1
Synonyms:N-{[5-AMINO-1-(5-O-PHOSPHONO-BETA-D-ARABINOFURANOSYL)-1H-IMIDAZOL-4-YL]CARBONYL}-L-ASPARTIC ACID
Definition date:2006-05-24
Last modified:2021-03-01
Identifier:N-{[5-amino-1-(5-O-phosphono-beta-D-arabinofuranosyl)-1H-imidazol-4-yl]carbonyl}-L-aspartic acid
SE8
SE8
Name:5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid
Formula:C16 H24 N4 O11
SMILES:O=C(NCC(C(=O)O)N)CC(O)(C(=O)O)CC(=O)NCCNC(=O)CCC(=O)C(=O)O
InChi:InChI=1S/C16H24N4O11/c17-8(13(25)26)7-20-12(24)6-16(31,15(29)30)5-11(23)19-4-3-18-10(22)2-1-9(21)14(27)28/h8,31H,1-7,17H2,(H,18,22)(H,19,23)(H,20,24)(H,25,26)(H,27,28)(H,29,30)/t8-,16-/m0/s1
Synonyms:Staphyloferrin B
Definition date:2010-05-14
Last modified:2021-03-01
Identifier:5-[(2-{[(3S)-5-{[(2S)-2-amino-2-carboxyethyl]amino}-3-carboxy-3-hydroxy-5-oxopentanoyl]amino}ethyl)amino]-2,5-dioxopentanoic acid
QEI
QEI
Name:2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
Formula:C12 H15 N5 O3
SMILES:O=C1c2c(cnc2N=C(N1)N)CNC3C=CC(O)C3O
InChi:InChI=1S/C12H15N5O3/c13-12-16-10-8(11(20)17-12)5(4-15-10)3-14-6-1-2-7(18)9(6)19/h1-2,4,6-7,9,14,18-19H,3H2,(H4,13,15,16,17,20)/t6-,7-,9+/m0/s1
Synonyms:queuine
Definition date:2007-12-13
Last modified:2021-03-01
Identifier:2-amino-5-({[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino}methyl)-3,7-dihydro-4H-pyrrolo[2,3-d]pyrimidin-4-one
PZA
PZA
Name:PYRAZINE-2-CARBOXAMIDE
Formula:C5 H5 N3 O
SMILES:O=C(N)c1nccnc1
InChi:InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
Synonyms:Pyrazinamide
Definition date:2004-09-06
Last modified:2021-03-01
Identifier:pyrazine-2-carboxamide
T7M
T7M
Name:(2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
Formula:C46 H82 O16 P2
SMILES:O=C(OCC(OC(=O)CCCC=C/CC=C/CC=C/CC=C/CCCCC)COP(=O)(O)OC1C(O)C(O)C(OP(=O)(O)O)C(O)C1O)CCCCCCCCCCCCCCCC
InChi:InChI=1S/C46H82O16P2/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(48)60-38(36-58-39(47)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2)37-59-64(56,57)62-46-43(51)41(49)45(42(50)44(46)52)61-63(53,54)55/h11,13,17,19,21,23,27,29,38,41-46,49-52H,3-10,12,14-16,18,20,22,24-26,28,30-37H2,1-2H3,(H,56,57)(H2,53,54,55)/b13-11-,19-17-,23-21-,29-27-/t38-,41-,42+,43-,44-,45+,46+/m1/s1
Synonyms:Phosphatidylinositol-4-phosphate
Definition date:2011-07-22
Last modified:2021-03-01
Identifier:(2R)-1-(heptadecanoyloxy)-3-{[(R)-hydroxy{[(1R,2R,3R,4R,5S,6R)-2,3,5,6-tetrahydroxy-4-(phosphonooxy)cyclohexyl]oxy}phosphoryl]oxy}propan-2-yl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
U16
U16
Name:METHYL N-[(2S,3R)-3-AMINO-2-HYDROXY-3-(4-ISOPROPYLPHENYL)PROPANOYL]-D-ALANYL-D-LEUCINATE
Formula:C22 H35 N3 O5
SMILES:O=C(OC)C(NC(=O)C(NC(=O)C(O)C(N)c1ccc(cc1)C(C)C)C)CC(C)C
InChi:InChI=1S/C22H35N3O5/c1-12(2)11-17(22(29)30-6)25-20(27)14(5)24-21(28)19(26)18(23)16-9-7-15(8-10-16)13(3)4/h7-10,12-14,17-19,26H,11,23H2,1-6H3,(H,24,28)(H,25,27)/t14-,17+,18+,19-/m0/s1
Synonyms:2-{2-[3-AMINO-2-HYDROXY-3-(4-ISOPROPYL-PHENYL)-PROPIONYLAMINO]-PROPIONYLAMINO}-4-METHYL-PENTANOIC ACID METHYL ESTER
Definition date:2006-04-03
Last modified:2021-03-01
Identifier:methyl N-{(2S,3R)-3-amino-2-hydroxy-3-[4-(1-methylethyl)phenyl]propanoyl}-L-alanyl-D-leucinate
UT0
UT0
Name:1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone
Formula:C19 H20 N2 O4 S
SMILES:CCOc1ccc(cc1Nc2ccc3ccn(c3c2)[S](C)(=O)=O)C(C)=O
InChi:InChI=1S/C19H20N2O4S/c1-4-25-19-8-6-15(13(2)22)11-17(19)20-16-7-5-14-9-10-21(18(14)12-16)26(3,23)24/h5-12,20H,4H2,1-3H3
Synonyms:UT07C
Definition date:2016-12-09
Last modified:2021-03-01
Release date:2017-12-20
Identifier:1-[4-ethoxy-3-[(1-methylsulfonylindol-6-yl)amino]phenyl]ethanone
SEH
SEH
Name:S-BENZYL PHENYLACETOTHIOHYDROXIMATE-O-SULFATE
Formula:C10 H13 N O4 S2
SMILES:O=S(=O)(O)ON=C(/SCC)Cc1ccccc1
InChi:InChI=1S/C10H13NO4S2/c1-2-16-10(11-15-17(12,13)14)8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,12,13,14)/b11-10-
Synonyms:ETHYL (1E)-2-PHENYL-N-(SULFOOXY)ETHANIMIDOTHIOATE
Definition date:2004-10-08
Last modified:2021-03-01
Identifier:ethyl (1Z)-2-phenyl-N-(sulfooxy)ethanimidothioate
P6G
P6G
Name:HEXAETHYLENE GLYCOL
Formula:C12 H26 O7
SMILES:O(CCO)CCOCCOCCOCCOCCO
InChi:InChI=1S/C12H26O7/c13-1-3-15-5-7-17-9-11-19-12-10-18-8-6-16-4-2-14/h13-14H,1-12H2
Synonyms:POLYETHYLENE GLYCOL PEG400
Definition date:2000-11-29
Last modified:2021-03-01
Identifier:3,6,9,12,15-pentaoxaheptadecane-1,17-diol
PL9
PL9
Name:2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE
Formula:C53 H80 O2
SMILES:O=C1C(=CC(=O)C(=C1C)C)CC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)CCC=C(/C)C
InChi:InChI=1S/C53H80O2/c1-40(2)21-13-22-41(3)23-14-24-42(4)25-15-26-43(5)27-16-28-44(6)29-17-30-45(7)31-18-32-46(8)33-19-34-47(9)35-20-36-48(10)37-38-51-39-52(54)49(11)50(12)53(51)55/h21,23,25,27,29,31,33,35,37,39H,13-20,22,24,26,28,30,32,34,36,38H2,1-12H3
Synonyms:PLASTOQUINONE 9
Definition date:2001-06-25
Last modified:2021-03-01
Identifier:2,3-dimethyl-5-(3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaen-1-yl)cyclohexa-2,5-diene-1,4-dione
PLB
PLB
Name:2-[(2,4-DICHLOROBENZOYL)AMINO]-5-(PYRIMIDIN-2-YLOXY)BENZOIC ACID
Formula:C18 H11 Cl2 N3 O4
SMILES:Clc1ccc(c(Cl)c1)C(=O)Nc3c(C(=O)O)cc(Oc2ncccn2)cc3
InChi:InChI=1S/C18H11Cl2N3O4/c19-10-2-4-12(14(20)8-10)16(24)23-15-5-3-11(9-13(15)17(25)26)27-18-21-6-1-7-22-18/h1-9H,(H,23,24)(H,25,26)
Synonyms:5-(2-PYRIMIDINYLOXY)-2-BENZOYLAMINOBENZOIC ACID
Definition date:2004-08-24
Last modified:2021-03-01
Identifier:2-{[(2,4-dichlorophenyl)carbonyl]amino}-5-(pyrimidin-2-yloxy)benzoic acid
B11
B11
Name:N-[3-(4-FLUOROPHENOXY)PHENYL]-4-[(2-HYDROXYBENZYL)AMINO]PIPERIDINE-1-SULFONAMIDE
Formula:C24 H26 F N3 O4 S
SMILES:O=S(=O)(Nc2cccc(Oc1ccc(F)cc1)c2)N4CCC(NCc3ccccc3O)CC4
InChi:InChI=1S/C24H26FN3O4S/c25-19-8-10-22(11-9-19)32-23-6-3-5-21(16-23)27-33(30,31)28-14-12-20(13-15-28)26-17-18-4-1-2-7-24(18)29/h1-11,16,20,26-27,29H,12-15,17H2
Synonyms:4-(2-HYDROXYBENZYLAMINO)-N-(3-(4-FLUOROPHENOXY)PHENYL)PIPERIDINE-1-SULFONAMIDE
Definition date:2005-06-27
Last modified:2021-03-01
Identifier:N-[3-(4-fluorophenoxy)phenyl]-4-[(2-hydroxybenzyl)amino]piperidine-1-sulfonamide
PZM
PZM
Name:1-(4-METHOXYPHENYL)METHANAMINE
Formula:C8 H11 N O
SMILES:O(c1ccc(cc1)CN)C
InChi:InChI=1S/C8H11NO/c1-10-8-4-2-7(6-9)3-5-8/h2-5H,6,9H2,1H3
Synonyms:P-METHOXYBENZYLAMINE
Definition date:2006-07-24
Last modified:2021-03-01
Identifier:1-(4-methoxyphenyl)methanamine
RZX
RZX
Name:2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole
Formula:C18 H21 N3 O3 S
SMILES:O=S(c2nc1ccccc1n2)Cc3nccc(OCCCOC)c3C
InChi:InChI=1S/C18H21N3O3S/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18/h3-4,6-9H,5,10-12H2,1-2H3,(H,20,21)/t25-/m1/s1
Synonyms:Rabeprazole
Definition date:2010-11-09
Last modified:2021-03-01
Identifier:2-[(R)-{[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methyl}sulfinyl]-1H-benzimidazole
PZP
PZP
Name:[5-hydroxy-4-(iminomethyl)-6-methyl-pyridin-3-yl]methyl dihydrogen phosphate
Formula:C8 H11 N2 O5 P
SMILES:O=P(O)(O)OCc1cnc(c(O)c1C=[N@H])C
InChi:InChI=1S/C8H11N2O5P/c1-5-8(11)7(2-9)6(3-10-5)4-15-16(12,13)14/h2-3,9,11H,4H2,1H3,(H2,12,13,14)/b9-2+
Synonyms:pyridoximine-5'-phosphate
Definition date:2010-04-23
Last modified:2021-03-01
Identifier:{5-hydroxy-4-[(E)-iminomethyl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
4NS
4NS
Name:4-nitrophenyl sulfate
Formula:C6 H5 N O6 S
SMILES:O=S(=O)(Oc1ccc(cc1)[N+]([O-])=O)O
InChi:InChI=1S/C6H5NO6S/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,10,11,12)
Synonyms:4-nitrophenyl hydrogen sulfate
Definition date:2009-02-03
Last modified:2021-03-01
Identifier:4-nitrophenyl hydrogen sulfate
U1K
U1K
Name:(S)-2-AMINO-3-(3-HYDROXY-5-TERT-BUTYLISOTHIAZOL-4-YL) PROPRIONIC ACID
Formula:C10 H16 N2 O3 S
SMILES:[O-]c1nsc(c1CC(C(=O)O)[NH3+])C(C)(C)C
InChi:InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
Synonyms:THIO-ATPA
Definition date:2003-08-05
Last modified:2021-03-01
Identifier:4-[(2S)-2-ammonio-2-carboxyethyl]-5-tert-butylisothiazol-3-olate
S02
S02
Name:PHOSPHORIC ACID MONO-[2-(4-{2-[4-(2-HYDROXY-ETHOXY)-CYCLOHEXYLIDENE]-ETHYLIDENE}-CYCLOHEXYLOXY) -ETHYL] ESTER
Formula:C18 H31 O7 P
SMILES:O=P(O)(O)OCCOC2CC/C(=C/C=C1CCC(OCCO)CC1)CC2
InChi:InChI=1S/C18H31O7P/c19-11-12-23-17-7-3-15(4-8-17)1-2-16-5-9-18(10-6-16)24-13-14-25-26(20,21)22/h1-2,17-19H,3-14H2,(H2,20,21,22)/b15-1-,16-2-/t17-,18-/m1/s1
Synonyms:STILBENEDIETHER NUCLEOTIDE LINKER
Definition date:1999-08-18
Last modified:2021-03-01
Identifier:2-{[(1R,4Z)-4-{(2Z)-2-[(4R)-4-(2-hydroxyethoxy)cyclohexylidene]ethylidene}cyclohexyl]oxy}ethyl dihydrogen phosphate
UGA
UGA
Name:URIDINE-5'-DIPHOSPHATE-GLUCURONIC ACID
Formula:C15 H22 N2 O18 P2
SMILES:O=C(O)C3OC(OP(=O)(O)OP(=O)(O)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O)C(O)C(O)C3O
InChi:InChI=1S/C15H22N2O18P2/c18-5-1-2-17(15(26)16-5)12-9(22)6(19)4(32-12)3-31-36(27,28)35-37(29,30)34-14-10(23)7(20)8(21)11(33-14)13(24)25/h1-2,4,6-12,14,19-23H,3H2,(H,24,25)(H,27,28)(H,29,30)(H,16,18,26)/t4-,6-,7+,8+,9-,10-,11+,12-,14-/m1/s1
Synonyms:UDP-GLUCURONIC ACID
Definition date:1999-12-13
Last modified:2021-03-01
Identifier:(2S,3S,4S,5R,6R)-6-{[(S)-{[(R)-{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid (non-preferred name)
ZXY
ZXY
Name:N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide
Formula:C32 H30 N2 O11
SMILES:N4(C(C(=O)NCCCOC=1C(c3c(OC=1c2ccc(c(c2)O)O)cc(cc3O)O)=O)CCC4)C(=O)[C@H]=[C@H]c5ccc(c(c5)O)O
InChi:InChI=1S/C32H30N2O11/c35-19-15-25(40)28-26(16-19)45-30(18-6-8-22(37)24(39)14-18)31(29(28)42)44-12-2-10-33-32(43)20-3-1-11-34(20)27(41)9-5-17-4-7-21(36)23(38)13-17/h4-9,13-16,20,35-40H,1-3,10-12H2,(H,33,43)/b9-5+/t20-/m0/s1
Synonyms:Montbretin A analogue M06-MbA
Definition date:2019-03-25
Last modified:2021-03-01
Release date:2020-02-12
Identifier:N-(3-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl]oxy}propyl)-1-[(2E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-L-prolinamide
VN3
VN3
Name:VANADATE ION
Formula:O3 V
SMILES:O=[V-](=O)=O
InChi:InChI=1S/3O.V/q
Synonyms:METAVANADATE
Definition date:2005-07-14
Last modified:2021-03-01
Identifier:trioxovanadate(1-)
4O1
4O1
Name:N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
Formula:C25 H32 Cl N5 O5 S
SMILES:Clc2ccc1cc(ccc1c2)S(=O)(=O)N(CC(=O)N)C3C(=O)N(CC3)C(C(=O)N4CCCN(C)CC4)C
InChi:InChI=1S/C25H32ClN5O5S/c1-17(24(33)29-10-3-9-28(2)12-13-29)30-11-8-22(25(30)34)31(16-23(27)32)37(35,36)21-7-5-18-14-20(26)6-4-19(18)15-21/h4-7,14-15,17,22H,3,8-13,16H2,1-2H3,(H2,27,32)/t17-,22-/m0/s1
Synonyms:GTC000401
Definition date:2015-02-13
Last modified:2021-03-01
Release date:2015-09-30
Identifier:N~2~-[(6-chloronaphthalen-2-yl)sulfonyl]-N~2~-{(3S)-1-[(2S)-1-(4-methyl-1,4-diazepan-1-yl)-1-oxopropan-2-yl]-2-oxopyrrolidin-3-yl}glycinamide
UGC
UGC
Name:(2S)-(carbamoylamino)(hydroxy)ethanoic acid
Formula:C3 H6 N2 O4
SMILES:O=C(O)C(O)NC(=O)N
InChi:InChI=1S/C3H6N2O4/c4-3(9)5-1(6)2(7)8/h1,6H,(H,7,8)(H3,4,5,9)/t1-/m0/s1
Synonyms:(S)-Ureidoglycolate
Definition date:2014-04-09
Last modified:2021-03-01
Release date:2014-07-23
Identifier:(2S)-(carbamoylamino)(hydroxy)ethanoic acid

245396

PDB entries from 2025-11-26

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