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PDB Info pages Status search Chemie search: 35338 results BIRD

U2S

U2S
Name:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione
Formula:	C13 H19 N3 O6
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CN3CCOCC3
InChi:	InChI=1S/C13H19N3O6/c17-9-1-2-16(13(20)14-9)12-11(19)10(18)8(22-12)7-15-3-5-21-6-4-15/h1-2,8,10-12,18-19H,3-7H2,(H,14,17,20)/t8-,10-,11+,12+/m0/s1
Definition date:	2008-06-10
Last modified:	2011-06-04
Identifier:	1-(5-deoxy-5-morpholin-4-yl-alpha-L-arabinofuranosyl)pyrimidine-2,4(1H,3H)-dione

TOB

TOB
Name:	1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
Formula:	C6 H16 N2 O2
SMILES:	OC1CC([NH3+])CC([NH3+])C1O
InChi:	InChI=1S/C6H14N2O2/c7-3-1-4(8)6(10)5(9)2-3/h3-6,9-10H,1-2,7-8H2/p+2/t3-,4+,5-,6-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(1S,3R,4S,5S)-4,5-dihydroxycyclohexane-1,3-diaminium

XLI

XLI
Name:	N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide
Formula:	C27 H52 N4 O5 S
SMILES:	O=C(NC(C(=O)NC(CC(C)C)C(O)CC(C(=O)NCCCC)C)CCSC)C(NC(=O)C)CC(C)C
InChi:	InChI=1S/C27H52N4O5S/c1-9-10-12-28-25(34)19(6)16-24(33)22(14-17(2)3)31-26(35)21(11-13-37-8)30-27(36)23(15-18(4)5)29-20(7)32/h17-19,21-24,33H,9-16H2,1-8H3,(H,28,34)(H,29,32)(H,30,36)(H,31,35)/t19-,21+,22+,23+,24+/m1/s1
Definition date:	2010-01-04
Last modified:	2011-06-04
Identifier:	N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(butylamino)-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-L-methioninamide

Z27

Z27
Name:	2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide
Formula:	C20 H10 Cl3 F3 N2 O2 S3
SMILES:	FC(F)(F)c1ccc(c(Cl)c1)S(=O)(=O)Nc4ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c4
InChi:	InChI=1S/C20H10Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,28H
Definition date:	2009-10-20
Last modified:	2011-06-04
Identifier:	2-chloro-N-{3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl}-4-(trifluoromethyl)benzenesulfonamide

TOH

TOH
Name:	(3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
Formula:	C10 H8 O4
SMILES:	O=C(O)C(=O)/C=Cc1ccccc1O
InChi:	InChI=1S/C10H8O4/c11-8-4-2-1-3-7(8)5-6-9(12)10(13)14/h1-6,11H,(H,13,14)
Definition date:	2006-12-11
Last modified:	2011-06-04
Identifier:	(3Z)-4-(2-hydroxyphenyl)-2-oxobut-3-enoic acid

SUR

SUR
Name:	1-(BETA-D-RIBOFURANOSYL)-2-THIO-URACIL-5'-PHOSPHATE
Formula:	C9 H13 N2 O8 P S
SMILES:	O=C1NC(=S)N(C=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(21)10-5)8-7(14)6(13)4(19-8)3-18-20(15,16)17/h1-2,4,6-8,13-14H,3H2,(H,10,12,21)(H2,15,16,17)/t4-,6-,7-,8-/m1/s1
Definition date:	2000-11-21
Last modified:	2011-06-04
Identifier:	1-(5-O-phosphono-beta-D-ribofuranosyl)-2-thioxo-2,3-dihydropyrimidin-4(1H)-one

PM1

PM1
Name:	[2-AMINO-6-(2,6-DIFLUORO-BENZOYL)-IMIDAZO[1,2-A]PYRIDIN-3-YL]-PHENYL-METHANONE
Formula:	C21 H13 F2 N3 O2
SMILES:	Fc1cccc(F)c1C(=O)c2ccc3nc(c(n3c2)C(=O)c4ccccc4)N
InChi:	InChI=1S/C21H13F2N3O2/c22-14-7-4-8-15(23)17(14)19(27)13-9-10-16-25-21(24)18(26(16)11-13)20(28)12-5-2-1-3-6-12/h1-11H,24H2
Definition date:	2003-07-21
Last modified:	2011-06-04
Identifier:	{2-amino-6-[(2,6-difluorophenyl)carbonyl]imidazo[1,2-a]pyridin-3-yl}(phenyl)methanone

U31

U31
Name:	2'-O-3-AMINOPROPYL 2'-DEOXYURIDINE-5'-MONOPHOSPHATE
Formula:	C12 H20 N3 O9 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2OCCCN)COP(=O)(O)O
InChi:	InChI=1S/C12H20N3O9P/c13-3-1-5-22-10-9(17)7(6-23-25(19,20)21)24-11(10)15-4-2-8(16)14-12(15)18/h2,4,7,9-11,17H,1,3,5-6,13H2,(H,14,16,18)(H2,19,20,21)/t7-,9-,10-,11-/m1/s1
Definition date:	1999-12-02
Last modified:	2011-06-04
Identifier:	2'-O-(3-aminopropyl)uridine 5'-(dihydrogen phosphate)

NJ8

NJ8
Name:	3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile
Formula:	C16 H14 Cl N O2
SMILES:	Clc2cc(C#N)ccc2Oc1ccc(cc1O)CCC
InChi:	InChI=1S/C16H14ClNO2/c1-2-3-11-4-7-16(14(19)9-11)20-15-6-5-12(10-18)8-13(15)17/h4-9,19H,2-3H2,1H3
Definition date:	2010-06-21
Last modified:	2011-06-04
Identifier:	3-chloro-4-(2-hydroxy-4-propylphenoxy)benzonitrile

U33

U33
Name:	5-BROMO-2'-DEOXY URIDINE
Formula:	C9 H11 Br N2 O5
SMILES:	BrC=1C(=O)NC(=O)N(C=1)C2OC(C(O)C2)CO
InChi:	InChI=1S/C9H11BrN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7+/m0/s1
Definition date:	1993-07-15
Last modified:	2011-06-04
Identifier:	5-bromo-2'-deoxyuridine

UI2

UI2
Name:	8-(PYRIMIDIN-2-YLAMINO)NAPHTHALENE-2-CARBOXIMIDAMIDE
Formula:	C15 H13 N5
SMILES:	n1cccnc1Nc2cccc3c2cc(C(=[N@H])N)cc3
InChi:	InChI=1S/C15H13N5/c16-14(17)11-6-5-10-3-1-4-13(12(10)9-11)20-15-18-7-2-8-19-15/h1-9H,(H3,16,17)(H,18,19,20)
Definition date:	2004-03-26
Last modified:	2011-06-04
Identifier:	8-(pyrimidin-2-ylamino)naphthalene-2-carboximidamide

U34

U34
Name:	URIDINE 5'-MONOMETHYLPHOSPHATE
Formula:	C10 H15 N2 O9 P
SMILES:	O=C1NC(=O)N(C=C1)C2OC(C(O)C2O)CC(O)P(=O)(O)O
InChi:	InChI=1S/C10H15N2O9P/c13-5-1-2-12(10(17)11-5)9-8(16)7(15)4(21-9)3-6(14)22(18,19)20/h1-2,4,6-9,14-16H,3H2,(H,11,13,17)(H2,18,19,20)/t4-,6+,7-,8-,9-/m1/s1
Definition date:	2000-04-17
Last modified:	2011-06-04
Identifier:	1-[(6S)-5-deoxy-6-C-phosphono-beta-D-ribo-hexofuranosyl]pyrimidine-2,4(1H,3H)-dione

05S

05S
Name:	(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:	C24 H32 N4 O2
SMILES:	O=C(N)c1ccc4cc1NC(C)CNCCCc3c(c2C(=O)CC(Cc2n34)(C)C)C
InChi:	InChI=1S/C24H32N4O2/c1-14-13-26-9-5-6-19-15(2)22-20(11-24(3,4)12-21(22)29)28(19)16-7-8-17(23(25)30)18(10-16)27-14/h7-8,10,14,26-27H,5-6,9,11-13H2,1-4H3,(H2,25,30)/t14-/m0/s1
Definition date:	2011-02-24
Last modified:	2011-06-04
Identifier:	(6S)-6,15,15,18-tetramethyl-17-oxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-8,12-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide

UI3

UI3
Name:	7-METHOXY-8-[1-(METHYLSULFONYL)-1H-PYRAZOL-4-YL]NAPHTHALENE-2-CARBOXIMIDAMIDE
Formula:	C16 H16 N4 O3 S
SMILES:	O=S(=O)(n3ncc(c1c(OC)ccc2c1cc(C(=[N@H])N)cc2)c3)C
InChi:	InChI=1S/C16H16N4O3S/c1-23-14-6-5-10-3-4-11(16(17)18)7-13(10)15(14)12-8-19-20(9-12)24(2,21)22/h3-9H,1-2H3,(H3,17,18)
Definition date:	2004-03-26
Last modified:	2011-06-04
Identifier:	7-methoxy-8-[1-(methylsulfonyl)-1H-pyrazol-4-yl]naphthalene-2-carboximidamide

TA3

TA3
Name:	(4S,5R)-3-(2-DEOXY-5-O-PHOSPHONO-BETA-D-ERYTHRO-PENTOFURANOSYL)-5-METHYL-1,3-DIAZABICYCLO[2.2.0]HEXAN-2-ONE
Formula:	C10 H17 N2 O7 P
SMILES:	O=C2N1CC(C1N2C3OC(C(O)C3)COP(=O)(O)O)C
InChi:	InChI=1S/C10H17N2O7P/c1-5-3-11-9(5)12(10(11)14)8-2-6(13)7(19-8)4-18-20(15,16)17/h5-9,13H,2-4H2,1H3,(H2,15,16,17)/t5-,6+,7-,8-,9+/m1/s1
Definition date:	2006-10-16
Last modified:	2011-06-04
Identifier:	(4S,5R)-3-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-5-methyl-1,3-diazabicyclo[2.2.0]hexan-2-one

U37

U37
Name:	URIDINE 5'-MONOTHIOPHOSPHATE
Formula:	C9 H13 N2 O8 P S
SMILES:	O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2O
InChi:	InChI=1S/C9H13N2O8PS/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(19-8)3-18-20(16,17)21/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,21)/t4-,6-,7-,8-/m1/s1
Definition date:	1998-01-07
Last modified:	2011-06-04
Identifier:	5'-O-thiophosphonouridine

TOP

TOP
Name:	TRIMETHOPRIM
Formula:	C14 H18 N4 O3
SMILES:	n1c(N)c(cnc1N)Cc2cc(OC)c(OC)c(OC)c2
InChi:	InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine

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

UVX

UVX
Name:	[(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate
Formula:	C12 H15 N2 O8 P
SMILES:	O=P(O)(O)OCC23OC(N1C(=O)NC(=O)C=C1)C(C(=C)C2)C3O
InChi:	InChI=1S/C12H15N2O8P/c1-6-4-12(5-21-23(18,19)20)9(16)8(6)10(22-12)14-3-2-7(15)13-11(14)17/h2-3,8-10,16H,1,4-5H2,(H,13,15,17)(H2,18,19,20)/t8-,9+,10-,12-/m1/s1
Definition date:	2010-10-11
Last modified:	2011-06-04
Identifier:	[(1R,3R,4R,7S)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-7-hydroxy-5-methylidene-2-oxabicyclo[2.2.1]hept-1-yl]methyl dihydrogen phosphate

TA5

TA5
Name:	2H-1,2,3-TRIAZOL-4-YLMETHANOL
Formula:	C3 H5 N3 O
SMILES:	OCc1nnnc1
InChi:	InChI=1S/C3H5N3O/c7-2-3-1-4-6-5-3/h1,7H,2H2,(H,4,5,6)
Definition date:	2007-01-09
Last modified:	2011-06-04
Identifier:	2H-1,2,3-triazol-4-ylmethanol

PM9

PM9
Name:	(2E)-2-{[(Z)-{3-HYDROXY-2-METHYL-5-[(PHOSPHONOOXY)METHYL]PYRIDIN-4(1H)-YLIDENE}METHYL]IMINO}-4-(METHYLSULFANYL)BUTANOIC ACID
Formula:	C13 H19 N2 O7 P S
SMILES:	O=C(O)/C(=N/C=C1C(O)=C(NC=C1COP(=O)(O)O)C)CCSC
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
Definition date:	2008-01-14
Last modified:	2011-06-04
Identifier:	(2E)-2-{[(Z)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4(1H)-ylidene}methyl]imino}-4-(methylsulfanyl)butanoic acid

W72

W72
Name:	6-DEOXY-6-[(2R,3R,4R)-3,4-DIHYDROXY-2-(HYDROXYMETHYL)PYRROLIDIN-1-YL]-L-GULONIC ACID
Formula:	C11 H21 N O9
SMILES:	O=C(O)C(O)C(O)C(O)C(O)CN1C(C(O)C(O)C1)CO
InChi:	InChI=1S/C11H21NO9/c13-3-4-7(16)5(14)1-12(4)2-6(15)8(17)9(18)10(19)11(20)21/h4-10,13-19H,1-3H2,(H,20,21)/t4-,5-,6+,7-,8-,9+,10-/m1/s1
Definition date:	2006-03-08
Last modified:	2011-06-04
Identifier:	6-deoxy-6-[(2R,3R,4R)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-L-idonic acid

PMA

PMA
Name:	PYROMELLITIC ACID
Formula:	C10 H6 O8
SMILES:	O=C(O)c1cc(c(cc1C(=O)O)C(=O)O)C(=O)O
InChi:	InChI=1S/C10H6O8/c11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	benzene-1,2,4,5-tetracarboxylic acid

XM1

XM1
Name:	(2S)-2-(4-chlorobenzyl)-3-oxo-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-amine
Formula:	C20 H23 Cl N6 O
SMILES:	O=C(N3CCN(c1ncnc2c1ccn2)CC3)C(Cc4ccc(Cl)cc4)CN
InChi:	InChI=1S/C20H23ClN6O/c21-16-3-1-14(2-4-16)11-15(12-22)20(28)27-9-7-26(8-10-27)19-17-5-6-23-18(17)24-13-25-19/h1-6,13,15H,7-12,22H2,(H,23,24,25)/t15-/m0/s1
Definition date:	2010-08-10
Last modified:	2011-06-04
Identifier:	(2S)-3-amino-2-(4-chlorobenzyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

PMC

PMC
Name:	3-(PHOSPHONOMETHYL)PYRIDINE-2-CARBOXYLIC ACID
Formula:	C7 H8 N O5 P
SMILES:	O=C(O)c1ncccc1CP(=O)(O)O
InChi:	InChI=1S/C7H8NO5P/c9-7(10)6-5(2-1-3-8-6)4-14(11,12)13/h1-3H,4H2,(H,9,10)(H2,11,12,13)
Definition date:	2001-02-21
Last modified:	2011-06-04
Identifier:	3-(phosphonomethyl)pyridine-2-carboxylic acid

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