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PDB Info pages Status search Chemie search: 5198 results BIRD

294

294
Name:	N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide
Formula:	C19 H18 F3 N O6 S
SMILES:	O=S(=O)(c2ccc(Oc1ccc(cc1)C(F)(F)F)cc2)C3(C(=O)NO)CCOCC3
InChi:	InChI=1S/C19H18F3NO6S/c20-19(21,22)13-1-3-14(4-2-13)29-15-5-7-16(8-6-15)30(26,27)18(17(24)23-25)9-11-28-12-10-18/h1-8,25H,9-12H2,(H,23,24)
Definition date:	2007-11-14
Last modified:	2011-06-04
Identifier:	N-hydroxy-4-({4-[4-(trifluoromethyl)phenoxy]phenyl}sulfonyl)tetrahydro-2H-pyran-4-carboxamide

297

297
Name:	dodecane-1,12-diamine
Formula:	C12 H28 N2
SMILES:	NCCCCCCCCCCCCN
InChi:	InChI=1S/C12H28N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-14H2
Definition date:	2007-12-05
Last modified:	2011-06-04
Identifier:	dodecane-1,12-diamine

BXC

BXC
Name:	(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside
Formula:	C25 H50 O5
SMILES:	O(CCC(C)CCCC(C)CCCC(C)CCCC(C)C)C1OCC(O)C(O)C1O
InChi:	InChI=1S/C25H50O5/c1-18(2)9-6-10-19(3)11-7-12-20(4)13-8-14-21(5)15-16-29-25-24(28)23(27)22(26)17-30-25/h18-28H,6-17H2,1-5H3/t19-,20-,21-,22-,23-,24-,25+/m1/s1
Definition date:	2010-04-08
Last modified:	2011-06-04
Identifier:	(3R,7R,11R)-3,7,11,15-tetramethylhexadecyl alpha-D-ribopyranoside

BYC

BYC
Name:	benzoyl coenzyme A
Formula:	C28 H40 N7 O17 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)c4ccccc4
InChi:	InChI=1S/C28H40N7O17P3S/c1-28(2,22(38)25(39)31-9-8-18(36)30-10-11-56-27(40)16-6-4-3-5-7-16)13-49-55(46,47)52-54(44,45)48-12-17-21(51-53(41,42)43)20(37)26(50-17)35-15-34-19-23(29)32-14-33-24(19)35/h3-7,14-15,17,20-22,26,37-38H,8-13H2,1-2H3,(H,30,36)(H,31,39)(H,44,45)(H,46,47)(H2,29,32,33)(H2,41,42,43)/t17-,20-,21-,22+,26-/m1/s1
Definition date:	2010-11-17
Last modified:	2011-06-04
Identifier:	S-{(3S,5S,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} benzenecarbothioate (non-preferred name)

BZA

BZA
Name:	1R,2S,3R,4S-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
Formula:	C18 H16 O3
SMILES:	OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O
InChi:	InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2S,3S,4S)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol

2CP

2CP
Name:	2-CARBOXYPROPYL-COENZYME A
Formula:	C25 H42 N7 O18 P3 S
SMILES:	O=C(O)C(C)CSCCNC(=O)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/C25H42N7O18P3S/c1-13(24(37)38)9-54-7-6-27-15(33)4-5-28-22(36)19(35)25(2,3)10-47-53(44,45)50-52(42,43)46-8-14-18(49-51(39,40)41)17(34)23(48-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,4-10H2,1-3H3,(H,27,33)(H,28,36)(H,37,38)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,14+,17+,18+,19-,23+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3S,5R,9R,20R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8,20-trimethyl-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3,5-diphosphahenicosan-21-oic acid 3,5-dioxide (non-preferred name)

BZR

BZR
Name:	1S,2R,3S,4R-TETRAHYDRO-BENZO[A]ANTHRACENE-2,3,4-TRIOL
Formula:	C18 H16 O3
SMILES:	OC4c2c(c1cc3c(cc1cc2)cccc3)CC(O)C4O
InChi:	InChI=1S/C18H16O3/c19-16-9-15-13(17(20)18(16)21)6-5-12-7-10-3-1-2-4-11(10)8-14(12)15/h1-8,16-21H,9H2/t16-,17-,18-/m1/s1
Definition date:	2000-11-20
Last modified:	2011-06-04
Identifier:	(2R,3R,4R)-1,2,3,4-tetrahydrotetraphene-2,3,4-triol

2DA

2DA
Name:	2',3'-DIDEOXYADENOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O5 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)CC3
InChi:	InChI=1S/C10H14N5O5P/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(20-7)3-19-21(16,17)18/h4-7H,1-3H2,(H2,11,12,13)(H2,16,17,18)/t6-,7+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	[(2S,5R)-5-(6-amino-9H-purin-9-yl)tetrahydrofuran-2-yl]methyl dihydrogen phosphate

2DP

2DP
Name:	3-[[3-METHYLPHOSPHONO-GLYCEROLYL]PHOSPHONYL]-[1,2-DI[2,6,10,14-TETRAMETHYL-HEXADECAN-16-YL]GLYCEROL
Formula:	C47 H98 O11 P2
SMILES:	O=P(O)(OC)OCC(O)COP(=O)(O)OCC(OCCC(C)CCCC(C)CCCC(C)CCCC(C)C)COCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChi:	InChI=1S/C47H98O11P2/c1-38(2)18-12-20-40(5)22-14-24-42(7)26-16-28-44(9)30-32-54-36-47(37-58-60(51,52)57-35-46(48)34-56-59(49,50)53-11)55-33-31-45(10)29-17-27-43(8)25-15-23-41(6)21-13-19-39(3)4/h38-48H,12-37H2,1-11H3,(H,49,50)(H,51,52)/t40?,41-,42?,43+,44-,45-,46-,47+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(2S,5R,8R,13S,17S,21R)-2,5-dihydroxy-13,17,21,25-tetramethyl-5-oxido-8-{[(3S,7R,11S)-3,7,11,15-tetramethylhexadecyl]oxy}-4,6,10-trioxa-5-phosphahexacos-1-yl methyl hydrogen (S)-phosphate (non-preferred name)

C0M

C0M
Name:	N-{3-CYANO-6-[3-(1-PIPERIDINYL)PROPANOYL]-4,5,6,7-TETRAHYDROTHIENO[2,3-C]PYRIDIN-2-YL}1-NAPHTHALENECARBOXAMIDE
Formula:	C27 H28 N4 O2 S
SMILES:	O=C(N4CCc1c(sc(c1C#N)NC(=O)c3c2ccccc2ccc3)C4)CCN5CCCCC5
InChi:	InChI=1S/C27H28N4O2S/c28-17-23-21-11-16-31(25(32)12-15-30-13-4-1-5-14-30)18-24(21)34-27(23)29-26(33)22-10-6-8-19-7-2-3-9-20(19)22/h2-3,6-10H,1,4-5,11-16,18H2,(H,29,33)
Definition date:	2006-12-04
Last modified:	2011-06-04
Identifier:	N-[3-cyano-6-(3-piperidin-1-ylpropanoyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]naphthalene-1-carboxamide

2E3

2E3
Name:	(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid
Formula:	C24 H28 O3
SMILES:	O=C(O)C=Cc3cc(c1c(cc2c(c1)C(CCC2(C)C)(C)C)C)c(O)cc3
InChi:	InChI=1S/C24H28O3/c1-15-12-19-20(24(4,5)11-10-23(19,2)3)14-17(15)18-13-16(6-8-21(18)25)7-9-22(26)27/h6-9,12-14,25H,10-11H2,1-5H3,(H,26,27)/b9-7+
Definition date:	2009-01-19
Last modified:	2011-06-04
Identifier:	(2E)-3-[4-hydroxy-3-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]prop-2-enoic acid

C14

C14
Name:	TETRADECANE
Formula:	C14 H30
SMILES:	C(CCCCC)CCCCCCCC
InChi:	InChI=1S/C14H30/c1-3-5-7-9-11-13-14-12-10-8-6-4-2/h3-14H2,1-2H3
Definition date:	2004-08-17
Last modified:	2011-06-04
Identifier:	tetradecane

2FH

2FH
Name:	2-PHENYLHEME
Formula:	C40 H36 Fe N4 O4
SMILES:	O=C(O)CCC=1C=8[N+]4=C(C=1C)C=C5C(=C(C=C)C6=CC9=[N+]3C(=Cc2c(c(c(n2[Fe]34N56)C=8c7ccccc7)CCC(=O)O)C)C(C=C)=C9C)C
InChi:	InChI=1S/C40H38N4O4.Fe/c1-7-26-21(3)30-18-32-23(5)28(14-16-36(45)46)39(43-32)38(25-12-10-9-11-13-25)40-29(15-17-37(47)48)24(6)33(44-40)20-35-27(8-2)22(4)31(42-35)19-34(26)41-30
Definition date:	2004-02-11
Last modified:	2011-06-04
Identifier:	[3,3'-(7,12-diethenyl-3,8,13,17-tetramethyl-20-phenylporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~)dipropanoato(2-)]iron(2+)

2G0

2G0
Name:	(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide
Formula:	C25 H45 N5 O8
SMILES:	O=C(NC(C(=O)N1C(C(=O)NC(C(=O)N)CC(C)C)CCC1)CCCCN)CC2OC(C(O)C(O)C2O)C
InChi:	InChI=1S/C25H45N5O8/c1-13(2)11-16(23(27)35)29-24(36)17-8-6-10-30(17)25(37)15(7-4-5-9-26)28-19(31)12-18-21(33)22(34)20(32)14(3)38-18/h13-18,20-22,32-34H,4-12,26H2,1-3H3,(H2,27,35)(H,28,31)(H,29,36)/t14-,15-,16-,17-,18-,20+,21+,22+/m0/s1
Definition date:	2008-06-30
Last modified:	2011-06-04
Identifier:	(2S)-1-[(2S)-6-amino-2-({[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl]acetyl}amino)hexanoyl]-N-[(1S)-1-carbamoyl-3-methylbutyl]pyrrolidine-2-carboxamide (non-preferred name)

826

826
Name:	1,3,4,9-TETRAHYDRO-2-(HYDROXYBENZOYL)-9-[(4-HYDROXYPHENYL)METHYL]-6-METHOXY-2H-PYRIDO[3,4-B]INDOLE
Formula:	C25 H22 N2 O3
SMILES:	O=C(N3CCc2c1c(cccc1)n(c2C3)Cc4ccc(O)cc4)c5ccc(O)cc5
InChi:	InChI=1S/C25H22N2O3/c28-19-9-5-17(6-10-19)15-27-23-4-2-1-3-21(23)22-13-14-26(16-24(22)27)25(30)18-7-11-20(29)12-8-18/h1-12,28-29H,13-16H2
Definition date:	2001-02-14
Last modified:	2011-06-04
Identifier:	4-{[9-(4-hydroxybenzyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]carbonyl}phenol

889

889
Name:	N-{6,6-DIMETHYL-5-[(1-METHYLPIPERIDIN-4-YL)CARBONYL]-1,4,5,6-TETRAHYDROPYRROLO[3,4-C]PYRAZOL-3-YL}-3-METHYLBUTANAMIDE
Formula:	C19 H31 N5 O2
SMILES:	O=C(N2C(c1nnc(NC(=O)CC(C)C)c1C2)(C)C)C3CCN(C)CC3
InChi:	InChI=1S/C19H31N5O2/c1-12(2)10-15(25)20-17-14-11-24(19(3,4)16(14)21-22-17)18(26)13-6-8-23(5)9-7-13/h12-13H,6-11H2,1-5H3,(H2,20,21,22,25)
Definition date:	2009-08-03
Last modified:	2011-06-04
Identifier:	N-{6,6-dimethyl-5-[(1-methylpiperidin-4-yl)carbonyl]-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazol-3-yl}-3-methylbutanamide

JKZ

JKZ
Name:	4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one
Formula:	C9 H8 F3 N O
SMILES:	FC(F)(F)C=1C2=C(NC(=O)C=1)CCC2
InChi:	InChI=1S/C9H8F3NO/c10-9(11,12)6-4-8(14)13-7-3-1-2-5(6)7/h4H,1-3H2,(H,13,14)
Definition date:	2010-06-25
Last modified:	2011-06-04
Identifier:	4-(trifluoromethyl)-1,5,6,7-tetrahydro-2H-cyclopenta[b]pyridin-2-one

8CA

8CA
Name:	9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid
Formula:	C20 H19 N O2
SMILES:	O=C(O)c4c1c(c3c(n1Cc2ccccc2)CCCC3)ccc4
InChi:	InChI=1S/C20H19NO2/c22-20(23)17-11-6-10-16-15-9-4-5-12-18(15)21(19(16)17)13-14-7-2-1-3-8-14/h1-3,6-8,10-11H,4-5,9,12-13H2,(H,22,23)
Definition date:	2009-01-13
Last modified:	2011-06-04
Identifier:	9-benzyl-2,3,4,9-tetrahydro-1H-carbazole-8-carboxylic acid

8DA

8DA
Name:	8-OXODEOXYADENOSINE
Formula:	C10 H15 N5 O4
SMILES:	O=C2NC1=C(N)NCN=C1N2C3OC(C(O)C3)CO
InChi:	InChI=1S/C10H15N5O4/c11-8-7-9(13-3-12-8)15(10(18)14-7)6-1-4(17)5(2-16)19-6/h4-6,12,16-17H,1-3,11H2,(H,14,18)/t4-,5+,6+/m1/s1
Definition date:	2005-08-08
Last modified:	2011-06-04
Identifier:	6-amino-9-(2-deoxy-beta-L-erythro-pentofuranosyl)-1,2,7,9-tetrahydro-8H-purin-8-one

8DG

8DG
Name:	8-OXO-2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE
Formula:	C10 H16 N5 O14 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)CC3O
InChi:	InChI=1S/C10H16N5O14P3/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(27-5)2-26-31(22,23)29-32(24,25)28-30(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H,22,23)(H,24,25)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1
Definition date:	2004-12-16
Last modified:	2011-06-04
Identifier:	2'-deoxy-8-oxoguanosine 5'-(tetrahydrogen triphosphate)

JPS

JPS
Name:	(4R,6R,7S)-2-(2-CYCLOPROPYLETHYL)-4,6,7-TRIHYDROXY-4,5,6,7-TETRAHYDRO-1-BENZOTHIOPHENE-4-CARBOXYLIC ACID
Formula:	C14 H18 O5 S
SMILES:	O=C(O)C2(O)c1cc(sc1C(O)C(O)C2)CCC3CC3
InChi:	InChI=1S/C14H18O5S/c15-10-6-14(19,13(17)18)9-5-8(4-3-7-1-2-7)20-12(9)11(10)16/h5,7,10-11,15-16,19H,1-4,6H2,(H,17,18)/t10-,11+,14-/m1/s1
Definition date:	2010-04-30
Last modified:	2011-06-04
Identifier:	(4R,6R,7S)-2-(2-cyclopropylethyl)-4,6,7-trihydroxy-4,5,6,7-tetrahydro-1-benzothiophene-4-carboxylic acid

8GT

8GT
Name:	8-OXO-GUANOSINE-5'-TRIPHOSPHATE
Formula:	C10 H16 N5 O15 P3
SMILES:	O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC3OC(N2C(=O)NC1=C2N=C(N)NC1=O)C(O)C3O
InChi:	InChI=1S/C10H16N5O15P3/c11-9-13-6-3(7(18)14-9)12-10(19)15(6)8-5(17)4(16)2(28-8)1-27-32(23,24)30-33(25,26)29-31(20,21)22/h2,4-5,8,16-17H,1H2,(H,12,19)(H,23,24)(H,25,26)(H2,20,21,22)(H3,11,13,14,18)/t2-,4-,5-,8-/m1/s1
Definition date:	2004-12-16
Last modified:	2011-06-04
Identifier:	8-oxoguanosine 5'-(tetrahydrogen triphosphate)

NXX

NXX
Name:	1-[(2R,3R,4S,5R)-5-({[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]-3-carboxypyridinium
Formula:	C21 H27 N6 O15 P2
SMILES:	Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([CH](O)[CH]4O)[n+]5cccc(c5)C(O)=O)[CH](O)[CH]3O
InChi:	InChI=1S/C21H26N6O15P2/c22-17-12-18(24-7-23-17)27(8-25-12)20-16(31)14(29)11(41-20)6-39-44(36,37)42-43(34,35)38-5-10-13(28)15(30)19(40-10)26-3-1-2-9(4-26)21(32)33/h1-4,7-8,10-11,13-16,19-20,28-31H,5-6H2,(H4-,22,23,24,32,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
Definition date:	2007-09-04
Last modified:	2011-06-04
Identifier:	1-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-3,4-dihydroxy-oxolan-2-yl]pyridin-1-ium-3-carboxylic acid

O04

O04
Name:	(E)-4-((tetrahydro-2H-pyran-2-yloxyimino)methyl)benzimidamide
Formula:	C13 H17 N3 O2
SMILES:	N(/OC1OCCCC1)=Cc2ccc(C(=[N@H])N)cc2
InChi:	InChI=1S/C13H17N3O2/c14-13(15)11-6-4-10(5-7-11)9-16-18-12-3-1-2-8-17-12/h4-7,9,12H,1-3,8H2,(H3,14,15)/b16-9+/t12-/m0/s1
Definition date:	2009-10-08
Last modified:	2011-06-04
Identifier:	4-[(E)-{[(2S)-tetrahydro-2H-pyran-2-yloxy]imino}methyl]benzenecarboximidamide

8NH

8NH
Name:	2-CHLORO-4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-3-METHYLBENZONITRILE
Formula:	C14 H12 Cl N3 O3
SMILES:	N#Cc1ccc(c(c1Cl)C)N2C(=O)C3N(C2=O)CCC3O
InChi:	InChI=1S/C14H12ClN3O3/c1-7-9(3-2-8(6-16)11(7)15)18-13(20)12-10(19)4-5-17(12)14(18)21/h2-3,10,12,19H,4-5H2,1H3/t10-,12+/m1/s1
Definition date:	2006-11-15
Last modified:	2011-06-04
Identifier:	2-chloro-4-[(7R,7aS)-7-hydroxy-1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl]-3-methylbenzonitrile

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