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PDB Info pages Status search Chemie search: 3013 results BIRD

ACO

ACO
Name:	ACETYL COENZYME *A
Formula:	C23 H38 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)C
InChi:	InChI=1S/C23H38N7O17P3S/c1-12(31)51-7-6-25-14(32)4-5-26-21(35)18(34)23(2,3)9-44-50(41,42)47-49(39,40)43-8-13-17(46-48(36,37)38)16(33)22(45-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-34H,4-9H2,1-3H3,(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
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	S-{(9R,13S,15S)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} ethanethioate (non-preferred name)

ACV

ACV
Name:	L-D-(A-AMINOADIPOYL)-L-CYSTEINYL-D-VALINE
Formula:	C14 H25 N3 O6 S
SMILES:	O=C(NC(C(=O)O)C(C)C)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C14H25N3O6S/c1-7(2)11(14(22)23)17-12(19)9(6-24)16-10(18)5-3-4-8(15)13(20)21/h7-9,11,24H,3-6,15H2,1-2H3,(H,16,18)(H,17,19)(H,20,21)(H,22,23)/t8-,9-,11+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	N-[(5S)-5-amino-5-carboxypentanoyl]-L-cysteinyl-D-valine

ACW

ACW
Name:	D-(L-A-AMINOADIPOYL)-L-CYSTEINYL-B-METHYL-D-CYCLOPROPYLGLYCINE
Formula:	C15 H25 N3 O6 S
SMILES:	O=C(NC(C(=O)O)C1(C)CC1)C(NC(=O)CCCC(C(=O)O)N)CS
InChi:	InChI=1S/C15H25N3O6S/c1-15(5-6-15)11(14(23)24)18-12(20)9(7-25)17-10(19)4-2-3-8(16)13(21)22/h8-9,11,25H,2-7,16H2,1H3,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,11-/m0/s1
Definition date:	2006-06-13
Last modified:	2011-06-04
Identifier:	N~6~-[(1R)-2-{[(R)-carboxy(1-methylcyclopropyl)methyl]amino}-2-oxo-1-(sulfanylmethyl)ethyl]-6-oxo-L-lysine

A
Name:	ADENOSINE-5'-MONOPHOSPHATE
Formula:	C10 H14 N5 O7 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5'-adenylic acid

AE2

AE2
Name:	AETIOCHOLANOLONE
Formula:	C19 H30 O2
SMILES:	O=C3CCC4C2C(C1(CCC(O)CC1CC2)C)CCC34C
InChi:	InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16,20H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18+,19+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3alpha,5beta,8alpha)-3-hydroxyandrostan-17-one

AED

AED
Name:	4-(2-aminoethyl)-2-cyclohexylphenol
Formula:	C14 H21 N O
SMILES:	Oc1ccc(cc1C2CCCCC2)CCN
InChi:	InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
Definition date:	2008-01-07
Last modified:	2011-06-04
Identifier:	4-(2-aminoethyl)-2-cyclohexylphenol

AF2

AF2
Name:	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)
Formula:	C10 H13 F N5 O6 P
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(F)C3O
InChi:	InChI=1S/C10H13FN5O6P/c11-5-7(17)4(1-21-23(18,19)20)22-10(5)16-3-15-6-8(12)13-2-14-9(6)16/h2-5,7,10,17H,1H2,(H2,12,13,14)(H2,18,19,20)/t4-,5-,7-,10-/m1/s1
Definition date:	2010-04-20
Last modified:	2011-06-04
Identifier:	2'-deoxy-2'-fluoroadenosine 5'-(dihydrogen phosphate)

AG0

AG0
Name:	(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one
Formula:	C29 H37 N5 O3
SMILES:	O=C2OC(C1CCCC1)(CC(O)=C2Cc3nc4nc(cc(n4n3)C)C)CCc5cc(nc(c5)CC)CC
InChi:	InChI=1S/C29H37N5O3/c1-5-22-14-20(15-23(6-2)31-22)11-12-29(21-9-7-8-10-21)17-25(35)24(27(36)37-29)16-26-32-28-30-18(3)13-19(4)34(28)33-26/h13-15,21,35H,5-12,16-17H2,1-4H3/t29-/m1/s1
Definition date:	2009-01-12
Last modified:	2011-06-04
Identifier:	(6R)-6-cyclopentyl-6-[2-(2,6-diethylpyridin-4-yl)ethyl]-3-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-4-hydroxy-5,6-dihydro-2H-pyran-2-one

AG1

AG1
Name:	RUTHENIUM PYRIDOCARBAZOLE
Formula:	C27 H17 F N4 O7 Ru
SMILES:	O=C(O)C(NC(=O)C1(C=CC=C1)[Ru]7(C#[O+])n3c2c6c(c5c(c2c4c3ccc(O)c4)C(=O)NC5=O)cc(F)c[n+]67)C
InChi:	InChI=1S/C17H8FN3O3.C9H10NO3.CO.Ru/c18-6-3-9-12-13(17(24)21-16(12)23)11-8-4-7(22)1-2-10(8)20-15(11)14(9)19-5-6
Definition date:	2008-09-08
Last modified:	2011-06-04
Identifier:	carbonyl(1-{[(1S)-1-carboxyethyl]carbamoyl}cyclopenta-2,4-dien-1-yl)(3-fluoro-9-hydroxypyrido[2,3-a]pyrrolo[3,4-c]carbazole-5,7(6H,12H)-dionato-kappa~2~N,N')ruthenium(2+)

AGO

AGO
Name:	2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one
Formula:	C18 H22 N7 O14 P3
SMILES:	O=P(OCC2OC(C(=O)C2OC(=O)c1ccccc1NC)n3c4N=C(N)NC(=O)c4nc3)(O)OP(=O)(O)NP(=O)(O)O
InChi:	InChI=1S/C18H22N7O14P3/c1-20-9-5-3-2-4-8(9)17(28)38-13-10(6-36-42(34,35)39-41(32,33)24-40(29,30)31)37-16(12(13)26)25-7-21-11-14(25)22-18(19)23-15(11)27/h2-5,7,10,13,16,20H,6H2,1H3,(H,34,35)(H3,19,22,23,27)(H4,24,29,30,31,32,33)/t10-,13-,16-/m1/s1
Definition date:	2009-08-06
Last modified:	2011-06-04
Identifier:	2-amino-9-(5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-3-O-{[2-(methylamino)phenyl]carbonyl}-beta-D-erythro-pentofuranosyl-2-ulose)-1,9-dihydro-6H-purin-6-one

AIF

AIF
Name:	[(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-3H-pyrimidin-4-yl)imino]-2,3,4-trihydroxy-pentyl] dihydrogen phosphate
Formula:	C9 H15 N4 O9 P
SMILES:	O=C1NC(/N=C/C(O)C(O)C(O)COP(=O)(O)O)=C(C(=O)N1)N
InChi:	InChI=1S/C9H15N4O9P/c10-5-7(12-9(18)13-8(5)17)11-1-3(14)6(16)4(15)2-22-23(19,20)21/h1,3-4,6,14-16H,2,10H2,(H2,19,20,21)(H2,12,13,17,18)/b11-1+/t3-,4-,6+/m1/s1
Definition date:	2008-10-22
Last modified:	2011-06-04
Identifier:	(2R,3S,4R,5E)-5-[(5-amino-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)imino]-2,3,4-trihydroxypentyl dihydrogen phosphate (non-preferred name)

AM3

AM3
Name:	(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:	C15 H28 N2 O5
SMILES:	N(=C1OCC2N1C(O)C(O)C(O)C2O)CCCCCCCC
InChi:	InChI=1S/C15H28N2O5/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11+,12+,13-,14+/m1/s1
Definition date:	2009-04-07
Last modified:	2011-06-04
Identifier:	(3Z,5S,6R,7S,8S,8aR)-3-(octylimino)hexahydro[1,3]oxazolo[3,4-a]pyridine-5,6,7,8-tetrol

AM9

AM9
Name:	6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one
Formula:	C31 H30 N8 O
SMILES:	O=C3N(c1c(cccc1C)C)c6nc7ccccc7n6c2nc(ncc23)Nc4ccc(cc4)N5CCN(C)CC5
InChi:	InChI=1S/C31H30N8O/c1-20-7-6-8-21(2)27(20)39-29(40)24-19-32-30(35-28(24)38-26-10-5-4-9-25(26)34-31(38)39)33-22-11-13-23(14-12-22)37-17-15-36(3)16-18-37/h4-14,19H,15-18H2,1-3H3,(H,32,33,35)
Definition date:	2008-01-21
Last modified:	2011-06-04
Identifier:	6-(2,6-dimethylphenyl)-2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimido[5',4':5,6]pyrimido[1,2-a]benzimidazol-5(6H)-one

AMF

AMF
Name:	(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol
Formula:	C15 H28 N2 O4 S
SMILES:	N(=C1SCC2N1C(O)C(O)C(O)C2O)CCCCCCCC
InChi:	InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1
Definition date:	2009-04-07
Last modified:	2011-06-04
Identifier:	(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

AMX

AMX
Name:	AMIDOCARBOXYMETHYLDETHIA COENZYME *A
Formula:	C23 H39 N8 O17 P3
SMILES:	O=C(N)CCCNC(=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/C23H39N8O17P3/c1-23(2,18(35)21(36)27-7-5-14(33)26-6-3-4-13(24)32)9-45-51(42,43)48-50(40,41)44-8-12-17(47-49(37,38)39)16(34)22(46-12)31-11-30-15-19(25)28-10-29-20(15)31/h10-12,16-18,22,34-35H,3-9H2,1-2H3,(H2,24,32)(H,26,33)(H,27,36)(H,40,41)(H,42,43)(H2,25,28,29)(H2,37,38,39)/t12-,16-,17-,18+,22-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3R)-4-({3-[(4-amino-4-oxobutyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

AN6

AN6
Name:	5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine
Formula:	C16 H25 N7 O5
SMILES:	O=C(O)C(N)CCN(CC)CC3OC(n2cnc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C16H25N7O5/c1-2-22(4-3-8(17)16(26)27)5-9-11(24)12(25)15(28-9)23-7-21-10-13(18)19-6-20-14(10)23/h6-9,11-12,15,24-25H,2-5,17H2,1H3,(H,26,27)(H2,18,19,20)/t8-,9+,11+,12+,15+/m0/s1
Definition date:	2009-07-28
Last modified:	2011-06-04
Identifier:	5'-{[(3S)-3-amino-3-carboxypropyl](ethyl)amino}-5'-deoxyadenosine

ANB

ANB
Name:	ANDROSTA-1,4-DIENE-3,17-DIONE
Formula:	C19 H24 O2
SMILES:	O=C1C=CC3(C(=C1)CCC4C2CCC(=O)C2(CCC34)C)C
InChi:	InChI=1S/C19H24O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-16H,3-6,8,10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Definition date:	2001-06-04
Last modified:	2011-06-04
Identifier:	(8alpha,14beta)-androsta-1,4-diene-3,17-dione

AND

AND
Name:	3-BETA-HYDROXY-5-ANDROSTEN-17-ONE
Formula:	C19 H28 O2
SMILES:	O=C3CCC4C1C(C2(C(=CC1)CC(O)CC2)C)CCC34C
InChi:	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(3alpha,8alpha)-3-hydroxyandrost-5-en-17-one

ANO

ANO
Name:	5-BETA-ANDROSTANE-3,17-DIONE
Formula:	C19 H28 O2
SMILES:	O=C3CC4CCC2C1C(C(=O)CC1)(CCC2C4(C)CC3)C
InChi:	InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12,14-16H,3-11H2,1-2H3/t12-,14+,15+,16+,18+,19+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(5beta,8alpha)-androstane-3,17-dione

AO9

AO9
Name:	5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine
Formula:	C15 H16 N6 O5 S
SMILES:	O=C1N=C(N)C=CN1C2OC(C(O)C2O)CNC(=O)c3cnc4sccn34
InChi:	InChI=1S/C15H16N6O5S/c16-9-1-2-21(14(25)19-9)13-11(23)10(22)8(26-13)6-17-12(24)7-5-18-15-20(7)3-4-27-15/h1-5,8,10-11,13,22-23H,6H2,(H,17,24)(H2,16,19,25)/t8-,10-,11-,13-/m1/s1
Definition date:	2011-01-07
Last modified:	2011-06-04
Identifier:	5'-deoxy-5'-[(imidazo[2,1-b][1,3]thiazol-5-ylcarbonyl)amino]cytidine

AOE

AOE
Name:	N-BUTYL-11-[(7R,8R,9S,13S,14S,17S)-3,17-DIHYDROXY-13-METHYL-7,8,9,11,12,13,14,15,16,17-DECAHYDRO-6H-CYCLOPENTA[A]PHENANTHREN-7-YL]-N-METHYLUNDECANAMIDE
Formula:	C34 H55 N O3
SMILES:	O=C(N(CCCC)C)CCCCCCCCCCC2Cc1c(ccc(O)c1)C3C2C4C(C)(CC3)C(O)CC4
InChi:	InChI=1S/C34H55NO3/c1-4-5-22-35(3)32(38)15-13-11-9-7-6-8-10-12-14-25-23-26-24-27(36)16-17-28(26)29-20-21-34(2)30(33(25)29)18-19-31(34)37/h16-17,24-25,29-31,33,36-37H,4-15,18-23H2,1-3H3/t25-,29-,30+,31+,33-,34+/m1/s1
Definition date:	2001-01-08
Last modified:	2011-06-04
Identifier:	N-butyl-11-[(7alpha,9beta,13alpha,14beta,17alpha)-3,17-dihydroxyestra-1,3,5(10)-trien-7-yl]-N-methylundecanamide

AOM

AOM
Name:	5-ALPHA-ANDROSTANE-3-BETA,17BETA-DIOL
Formula:	C19 H32 O2
SMILES:	OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
InChi:	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17-,18-,19-/m0/s1
Definition date:	2002-04-24
Last modified:	2011-06-04
Identifier:	(3alpha,5beta,8alpha,17beta)-androstane-3,17-diol

AON

AON
Name:	5-ALPHA-ANDROSTANE-3-BETA,17-ALPHA-DIOL
Formula:	C19 H32 O2
SMILES:	OC4CC3C(C1C(C2C(C)(CC1)C(O)CC2)CC3)(C)CC4
InChi:	InChI=1S/C19H32O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,20-21H,3-11H2,1-2H3/t12-,13-,14-,15-,16-,17+,18-,19-/m0/s1
Definition date:	2002-04-24
Last modified:	2011-06-04
Identifier:	(3beta,5beta,17beta)-androstane-3,17-diol

AS0

AS0
Name:	4-[(11BETA,17BETA)-17-METHOXY-17-(METHOXYMETHYL)-3-OXOESTRA-4,9-DIEN-11-YL]BENZALDEHYDE OXIME
Formula:	C28 H35 N O4
SMILES:	O=C5C=C4C(=C3C(c1ccc(C=NO)cc1)CC2(C(CCC2(OC)COC)C3CC4)C)CC5
InChi:	InChI=1S/C28H35NO4/c1-27-15-24(19-6-4-18(5-7-19)16-29-31)26-22-11-9-21(30)14-20(22)8-10-23(26)25(27)12-13-28(27,33-3)17-32-2/h4-7,14,16,23-25,31H,8-13,15,17H2,1-3H3/b29-16+/t23-,24+,25-,27-,28+/m0/s1
Definition date:	2007-02-14
Last modified:	2011-06-04
Identifier:	4-[(11alpha,13alpha,17beta)-17-methoxy-17-(methoxymethyl)-3-oxoestra-4,9-dien-11-yl]benzaldehyde oxime

ASD

ASD
Name:	4-ANDROSTENE-3-17-DIONE
Formula:	C19 H26 O2
SMILES:	O=C3CCC4C2C(C1(C(=CC(=O)CC1)CC2)C)CCC34C
InChi:	InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
Definition date:	2000-02-23
Last modified:	2011-06-04
Identifier:	androst-4-ene-3,17-dione

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