Loading
PDBj
MenuPDBj@FacebookPDBj@X(formerly Twitter)PDBj@BlueSkyPDBj@YouTubewwPDB FoundationwwPDBDonate
RCSB PDBPDBeBMRBAdv. SearchSearch help
MBT
MBT
Name:3,7-BIS(DIMETHYLAMINO)PHENOTHIAZIN-5-IUM
Formula:C16 H18 N3 S
SMILES:[s+]1c3c(nc2c1cc(cc2)N(C)C)ccc(N(C)C)c3
InChi:InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
Synonyms:METHYLENE BLUE
Definition date:2007-04-13
Last modified:2020-06-17
Identifier:3,7-bis(dimethylamino)phenothiazin-5-ium
MC9
MC9
Name:CALCIPOTRIOL
Formula:C27 H40 O3
SMILES:OC4C(=C)/C(=CC=C2/CCCC3(C)C(C(/C=C/C(O)C1CC1)C)CCC23)CC(O)C4
InChi:InChI=1S/C27H40O3/c1-17(6-13-25(29)20-8-9-20)23-11-12-24-19(5-4-14-27(23,24)3)7-10-21-15-22(28)16-26(30)18(21)2/h6-7,10,13,17,20,22-26,28-30H,2,4-5,8-9,11-12,14-16H2,1,3H3/b13-6+,19-7+,21-10-/t17-,22-,23-,24+,25-,26+,27-/m1/s1
Synonyms:(1S,5Z,7Z,17ALPHA,22E)-24-CYCLOPROPYL-9,10-SECOCHOLA-5,7,10,22-TETRAENE-1,3,24-TRIOL
Definition date:2004-01-14
Last modified:2020-06-17
Identifier:(1S,3R,5Z,7E,14beta,17alpha,22E,24S)-26,27-cyclo-9,10-secocholesta-5,7,10,22-tetraene-1,3,24-triol
MCH
MCH
Name:trichloromethane
Formula:C H Cl3
SMILES:ClC(Cl)Cl
InChi:InChI=1S/CHCl3/c2-1(3)4/h1H
Synonyms:Chloroform CHCl3
Definition date:2009-02-16
Last modified:2020-06-17
Identifier:trichloromethane
MCI
MCI
Name:(2-MERCAPTOMETHYL-4-PHENYL-BUTYRYLIMINO)-(5-TETRAZOL-1-YLMETHYL-THIOPHEN-2-YL)-ACETIC ACID
Formula:C19 H19 N5 O3 S2
SMILES:O=C(O)C(=NC(=O)C(CCc1ccccc1)CS)/c2sc(cc2)Cn3nnnc3
InChi:InChI=1S/C19H19N5O3S2/c25-18(14(11-28)7-6-13-4-2-1-3-5-13)21-17(19(26)27)16-9-8-15(29-16)10-24-12-20-22-23-24/h1-5,8-9,12,14,28H,6-7,10-11H2,(H,26,27)/t14-/m1/s1
Synonyms:MERCAPTOCARBOXYLATE INHIBITOR
Definition date:1999-11-10
Last modified:2020-06-17
Identifier:(2E)-{[(2S)-4-phenyl-2-(sulfanylmethyl)butanoyl]imino}[5-(1H-tetrazol-1-ylmethyl)thiophen-2-yl]ethanoic acid
H1L
H1L
Name:(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
Formula:C15 H11 Cl F3 N O4
SMILES:O=C(O)C(Oc2ccc(Oc1ncc(cc1Cl)C(F)(F)F)cc2)C
InChi:InChI=1S/C15H11ClF3NO4/c1-8(14(21)22)23-10-2-4-11(5-3-10)24-13-12(16)6-9(7-20-13)15(17,18)19/h2-8H,1H3,(H,21,22)/t8-/m1/s1
Synonyms:HALOXYFOP INHIBITOR, R enantiomer
Definition date:2004-03-02
Last modified:2020-06-17
Identifier:(2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid
H2B
H2B
Name:2-AMINO-6-(1,2-DIHYDROXY-PROPYL)-7,8-DIHYDRO-6H-PTERIDIN-4-ONE
Formula:C9 H13 N5 O3
SMILES:O=C1N=C(N=C2NCC(N=C12)C(O)C(O)C)N
InChi:InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
Synonyms:QUINONOID 7,8-TETRAHYDROBIOPTERIN
Definition date:1999-12-16
Last modified:2020-06-17
Identifier:(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-7,8-dihydropteridin-4(6H)-one
H4C
H4C
Name:4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
Formula:C17 H16 Cl N4 S
SMILES:Clc4ccccc4C2=NCc1nnc([n+]1c3sc(cc23)CC)C
InChi:InChI=1S/C17H15ClN4S/c1-3-11-8-13-16(12-6-4-5-7-14(12)18)19-9-15-21-20-10(2)22(15)17(13)23-11/h4-8H,3,9H2,1-2H3/p+1
Synonyms:7-(2-chlorophenyl)-4-ethyl-13-methyl-3-thia-1,8,11,12-tetraazatricyclo trideca-2(6),4,7,10,12-pentaene
Definition date:2013-09-17
Last modified:2020-06-17
Release date:2013-10-02
Identifier:4-(2-chlorophenyl)-2-ethyl-9-methyl-6,8-dihydrothieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-10-ium
H70
H70
Name:2,4-DICHLORO-6-(3,4,5-TRIBROMO-1H-PYRROL-2-YL)PHENOL
Formula:C10 H4 Br3 Cl2 N O
SMILES:Brc2c(c1cc(Cl)cc(Cl)c1O)nc(Br)c2Br
InChi:InChI=1S/C10H4Br3Cl2NO/c11-6-7(12)10(13)16-8(6)4-1-3(14)2-5(15)9(4)17/h1-2,16-17H
Synonyms:TRIBROMODICHLOROPSEUDILIN
Definition date:2010-08-10
Last modified:2020-06-17
Identifier:2,4-dichloro-6-(3,4,5-tribromo-1H-pyrrol-2-yl)phenol
H8D
H8D
Name:(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
Formula:C20 H25 N3 O2
SMILES:c3ccc2C=1C(N(C)CC(C(NC(CO)CC)=O)C=1)Cc4c2c3nc4
InChi:InChI=1S/C20H25N3O2/c1-3-14(11-24)22-20(25)13-7-16-15-5-4-6-17-19(15)12(9-21-17)8-18(16)23(2)10-13/h4-7,9,13-14,18,21,24H,3,8,10-11H2,1-2H3,(H,22,25)/t13-,14+,18-/m1/s1
Synonyms:methylergonovine
Definition date:2018-06-15
Last modified:2020-06-17
Release date:2018-08-29
Identifier:(8beta)-N-[(2S)-1-hydroxybutan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide
H97
H97
Name:(1R,3R,7E,17beta)-17-[(1R)-6,6,6-trifluoro-5-hydroxy-1-(4-hydroxy-4-methylpentyl)-5-(trifluoromethyl)hex-3-yn-1-yl]-9,1 0-secoestra-5,7-diene-1,3-diol
Formula:C31 H44 F6 O4
SMILES:FC(F)(F)C(O)(C#CCC(CCCC(O)(C)C)C2CCC3C(=CC=C1CC(O)CC(O)C1)CCCC23C)C(F)(F)F
InChi:InChI=1S/C31H44F6O4/c1-27(2,40)14-4-7-21(9-6-16-29(41,30(32,33)34)31(35,36)37)25-12-13-26-22(8-5-15-28(25,26)3)11-10-20-17-23(38)19-24(39)18-20/h10-11,21,23-26,38-41H,4-5,7-9,12-15,17-19H2,1-3H3/b22-11+/t21-,23-,24-,25-,26+,28-/m1/s1
Synonyms:1,25-dihydroxy-20R-21(3-trideuteromethyl-3-hydroxy-4,4,4-trideuterobutyl)-23-yne-26,27-hexafluoro-19-nor-cholecalcifero l (Gemini--0097)
Definition date:2010-07-22
Last modified:2020-06-17
Identifier:(1R,3R,7E,17beta)-17-[(6R)-1,1,1-trifluoro-2,10-dihydroxy-10-methyl-2-(trifluoromethyl)undec-3-yn-6-yl]-9,10-secoestra-5,7-diene-1,3-diol
HAG
HAG
Name:4-S-GLUTATHIONYL-5-PENTYL-TETRAHYDRO-FURAN-2-OL
Formula:C19 H33 N3 O8 S
SMILES:O=C(O)C(N)CCC(=O)NC(C(=O)NCC(=O)O)CSC1C(OC(O)C1)CCCCC
InChi:InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
Synonyms:GSHNA
Definition date:1999-07-27
Last modified:2020-06-17
Identifier:L-gamma-glutamyl-S-[(2R,3S,5R)-5-hydroxy-2-pentyltetrahydrofuran-3-yl]-L-cysteinylglycine
HBC
HBC
Name:(2-AMINO-3-PHENYL-BICYCLO[2.2.1]HEPT-2-YL)-PHENYL-METHANONE
Formula:C20 H21 N O
SMILES:O=C(c1ccccc1)C4(N)C2CCC(C2)C4c3ccccc3
InChi:InChI=1S/C20H21NO/c21-20(19(22)15-9-5-2-6-10-15)17-12-11-16(13-17)18(20)14-7-3-1-4-8-14/h1-10,16-18H,11-13,21H2/t16-,17+,18+,20+/m0/s1
Synonyms:BICYCLO[2.2.1]HEPTANE
Definition date:2001-08-06
Last modified:2020-06-17
Identifier:[(1R,2R,3S,4S)-2-amino-3-phenylbicyclo[2.2.1]hept-2-yl](phenyl)methanone
HBM
HBM
Name:2-(2,4-DICHLORO-PHENYL)-7-HYDROXY-1H-BENZOIMIDAZOLE-4-CARBOXYLIC ACID [2-(4-METHANESULFONYLAMINO-PHENYL)-ETHYL]-AMIDE
Formula:C23 H20 Cl2 N4 O4 S
SMILES:O=S(=O)(Nc1ccc(cc1)CCNC(=O)c2ccc(O)c3nc(nc23)c4ccc(Cl)cc4Cl)C
InChi:InChI=1S/C23H20Cl2N4O4S/c1-34(32,33)29-15-5-2-13(3-6-15)10-11-26-23(31)17-8-9-19(30)21-20(17)27-22(28-21)16-7-4-14(24)12-18(16)25/h2-9,12,29-30H,10-11H2,1H3,(H,26,31)(H,27,28)
Synonyms:2-(2,4-DICHLOROPHENYL)-4-HYDROXY-N-(2-{4-[(METHYLSULFONYL)AMINO]PHENYL}ETHYL)-1H-BENZIMIDAZOLE-7-CARBOXAMIDE
Definition date:2006-12-14
Last modified:2020-06-17
Identifier:2-(2,4-dichlorophenyl)-4-hydroxy-N-(2-{4-[(methylsulfonyl)amino]phenyl}ethyl)-1H-benzimidazole-7-carboxamide
HC2
HC2
Name:20-HYDROXYCHOLESTEROL
Formula:C27 H46 O2
SMILES:OC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)(C)CCCC(C)C
InChi:InChI=1S/C27H46O2/c1-18(2)7-6-14-27(5,29)24-11-10-22-21-9-8-19-17-20(28)12-15-25(19,3)23(21)13-16-26(22,24)4/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t20-,21-,22-,23-,24-,25-,26-,27+/m0/s1
Synonyms:(3BETA,20R)-CHOLEST-5-ENE-3,20-DIOL
Definition date:2005-05-09
Last modified:2020-06-17
Identifier:(3beta,14beta,17alpha,20R)-cholest-5-ene-3,20-diol
HC3
HC3
Name:25-HYDROXYCHOLESTEROL
Formula:C27 H46 O2
SMILES:OC(C)(C)CCCC(C4C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C
InChi:InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
Synonyms:(3BETA)-CHOLEST-5-ENE-3,25-DIOL
Definition date:2005-05-10
Last modified:2020-06-17
Identifier:(3beta,14beta,17alpha)-cholest-5-ene-3,25-diol
HC7
HC7
Name:(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
Formula:C24 H35 N2 O7 P
SMILES:O=P(O)(O)OCC[N+](C)(C)CC(=O)c1ccc(cc1)c2ccc(cc2)C3(O)OCC[N+](C)(C)C3
InChi:InChI=1S/C24H33N2O7P/c1-25(2,14-16-33-34(29,30)31)17-23(27)21-7-5-19(6-8-21)20-9-11-22(12-10-20)24(28)18-26(3,4)13-15-32-24/h5-12,28H,13-18H2,1-4H3/p+2/t24-/m1/s1
Synonyms:2-{4-[4-(2-{dimethyl[2-(phosphonatooxy)ethyl]azaniumyl}acetyl)phenyl]phenyl}-2-hydroxy-4,4-dimethylmorpholin-4-ium
Definition date:2008-12-04
Last modified:2020-06-17
Identifier:(2S)-2-[4'-({dimethyl[2-(phosphonooxy)ethyl]ammonio}acetyl)biphenyl-4-yl]-2-hydroxy-4,4-dimethylmorpholin-4-ium
HCV
HCV
Name:N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine
Formula:C15 H27 N3 O6 S
SMILES:O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CCS
InChi:InChI=1S/C15H27N3O6S/c1-8(2)12(15(23)24)18-13(20)10(6-7-25)17-11(19)5-3-4-9(16)14(21)22/h8-10,12,25H,3-7,16H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t9-,10-,12+/m0/s1
Synonyms:Delta-L-alpha-aminoadipoyl-L-homocysteinyl-D-valine
Definition date:2013-01-24
Last modified:2020-06-17
Release date:2013-02-01
Identifier:N-[(5S)-5-amino-5-carboxypentanoyl]-L-homocysteyl-D-valine
HDD
HDD
Name:CIS-HEME D HYDROXYCHLORIN GAMMA-SPIROLACTONE
Formula:C34 H32 Fe N4 O5
SMILES:O=C(O)CCc1c(c2C=C7C(=C(C=C)C6=Cc5c(c(C=C)c4C=C9N3C(=Cc1n2[Fe]3(n45)N67)C8(OC(=O)CC8)C9(O)C)C)C)C
InChi:InChI=1S/C34H32N4O5.Fe/c1-7-20-17(3)23-13-24-19(5)22(9-10-31(39)40)28(37-24)16-30-34(12-11-32(41)43-34)33(6,42)29(38-30)15-27-21(8-2)18(4)25(36-27)14-26(20)35-23
Synonyms:HEME
Definition date:2000-08-22
Last modified:2020-06-17
Identifier:{3-[(2R,5'S)-9',14'-diethenyl-5'-hydroxy-5',10',15',19'-tetramethyl-5-oxo-4,5-dihydro-3H-spiro[furan-2,4'-[21,22,23,24]tetraazapentacyclo[16.2.1.1~3,6~.1~8,11~.1~13,16~]tetracosa[1(20),2,6,8,10,12,14,16,18]nonaen]-20'-yl-kappa~4~N~21'~,N~22'~,N~23'~,N~24'~]propanoato(4-)}iron
HE5
HE5
Name:ZINC(II)-DEUTEROPORPHYRIN DIMETHYLESTER
Formula:C32 H34 N4 O4 Zn
SMILES:COC(=O)CCc1c(C)c2C=C3C[CH](C)C4=Cc5cc(C)c6C=C7N8C(=Cc1n2[Zn]8(N34)n56)C(=C7C)CCC(=O)OC
InChi:InChI=1S/C32H34N4O4.Zn/c1-17-11-22-14-27-19(3)23(7-9-31(37)39-5)29(35-27)16-30-24(8-10-32(38)40-6)20(4)28(36-30)15-26-18(2)12-21(34-26)13-25(17)33-22
Synonyms:ZND-DME
Definition date:2006-10-10
Last modified:2020-06-17
HE7
HE7
Name:4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
Formula:C22 H28 O5
SMILES:O=C(O)CCC(=O)OC4CCC3C2C(c1ccc(O)cc1CC2)CCC34C
InChi:InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,19+,22+/m1/s1
Synonyms:1,3,5(10)-Estratrien-3-[(17beta)-diol]-17-hemisuccinate
Definition date:2007-09-06
Last modified:2020-06-17
Identifier:4-{[(14beta,17alpha)-3-hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoic acid
HFD
HFD
Name:2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine
Formula:C10 H15 F N5 O13 P3
SMILES:O=P(OCC1OC(C(C1O)O)n3c2c(c(nc(n2)F)N)nc3)(O)OP(OP(O)(O)=O)(O)=O
InChi:InChI=1S/C10H15FN5O13P3/c11-10-14-7(12)4-8(15-10)16(2-13-4)9-6(18)5(17)3(27-9)1-26-31(22,23)29-32(24,25)28-30(19,20)21/h2-3,5-6,9,17-18H,1H2,(H,22,23)(H,24,25)(H2,12,14,15)(H2,19,20,21)/t3-,5-,6+,9-/m1/s1
Synonyms:Fludarabine-TRIPHOSPHATE
Definition date:2018-06-27
Last modified:2020-06-17
Release date:2018-10-10
Identifier:2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine
MS4
MS4
Name:3-CHLORO-2'-CYANO-5'-(1H-1,2,4-TRIAZOL-1-YLMETHYL)BIPHENYL-4-YL SULFAMATE
Formula:C16 H12 Cl N5 O3 S
SMILES:O=S(=O)(Oc3ccc(c1cc(ccc1C#N)Cn2ncnc2)cc3Cl)N
InChi:InChI=1S/C16H12ClN5O3S/c17-15-6-12(3-4-16(15)25-26(19,23)24)14-5-11(1-2-13(14)7-18)8-22-10-20-9-21-22/h1-6,9-10H,8H2,(H2,19,23,24)
Synonyms:5'-((1H-1,2,4-triazol-1-yl)methyl)-3-chloro-2'-cyanobiphenyl-4-yl sulfamate
Definition date:2009-03-19
Last modified:2020-06-17
Identifier:3-chloro-2'-cyano-5'-(1H-1,2,4-triazol-1-ylmethyl)biphenyl-4-yl sulfamate
MS5
MS5
Name:7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
Formula:C18 H22 N2 O5 S
SMILES:O=S(=O)(Oc1c(OC)cc2c(c1)CCN(C2)Cc3cccc(OC)c3)N
InChi:InChI=1S/C18H22N2O5S/c1-23-16-5-3-4-13(8-16)11-20-7-6-14-9-18(25-26(19,21)22)17(24-2)10-15(14)12-20/h3-5,8-10H,6-7,11-12H2,1-2H3,(H2,19,21,22)
Synonyms:2-(3-methoxybenzyl)-6-O-sulfamoyl-7-methoxy-1,2,3,4-tetrahydroisoquinoline
Definition date:2009-03-19
Last modified:2020-06-17
Identifier:7-methoxy-2-(3-methoxybenzyl)-1,2,3,4-tetrahydroisoquinolin-6-yl sulfamate
MTK
MTK
Name:MONTELUKAST
Formula:C35 H36 Cl N O3 S
SMILES:CC(C)(O)c1ccccc1CC[CH](SCC2(CC2)CC(O)=O)c3cccc(C=Cc4ccc5ccc(Cl)cc5n4)c3
InChi:InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39)/b15-10+/t32-/m1/s1
Synonyms:2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl] cyclopropyl]ethanoic acid
Definition date:2006-10-26
Last modified:2020-06-17
Identifier:2-[1-[[(1R)-1-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]ethanoic acid
MUD
MUD
Name:N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid
Formula:C10 H16 N2 O7 S
SMILES:O=C(O)C(NC(=O)NC(C(=O)O)CCC(=O)O)CSC
InChi:InChI=1S/C10H16N2O7S/c1-20-4-6(9(17)18)12-10(19)11-5(8(15)16)2-3-7(13)14/h5-6H,2-4H2,1H3,(H,13,14)(H,15,16)(H,17,18)(H2,11,12,19)/t5-,6-/m0/s1
Synonyms:(S)-2-(3-((R)-1-carboxy-2-methylthio)ethyl)ureido)pentanedioic acid
Definition date:2008-06-05
Last modified:2020-06-17
Identifier:N-{[(1R)-1-carboxy-2-(methylsulfanyl)ethyl]carbamoyl}-L-glutamic acid

238268

數據於2025-07-02公開中

PDB statisticsPDBj update infoContact PDBjnumon