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PDB Info pages Status search Chemie search: 3016 results BIRD

SCW

SCW
Name:	3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine
Formula:	C18 H14 Br N5
SMILES:	Brc1cnc2c(cc(cn12)c3ccccc3)NCc4cncnc4
InChi:	InChI=1S/C18H14BrN5/c19-17-10-23-18-16(22-9-13-7-20-12-21-8-13)6-15(11-24(17)18)14-4-2-1-3-5-14/h1-8,10-12,22H,9H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	3-bromo-6-phenyl-N-(pyrimidin-5-ylmethyl)imidazo[1,2-a]pyridin-8-amine

06H

06H
Name:	(6S)-4,6,15,15,18-pentamethyl-5,17-dioxo-2,3,4,5,6,7,14,15,16,17-decahydro-1H-12,8-(metheno)[1,4,9]triazacyclotetradecino[9,8-a]indole-9-carboxamide
Formula:	C25 H32 N4 O3
SMILES:	C[CH]1Nc2cc(ccc2C(N)=O)n3c(CCCN(C)C1=O)c(C)c4C(=O)CC(C)(C)Cc34
InChi:	InChI=1S/C25H32N4O3/c1-14-19-7-6-10-28(5)24(32)15(2)27-18-11-16(8-9-17(18)23(26)31)29(19)20-12-25(3,4)13-21(30)22(14)20/h8-9,11,15,27H,6-7,10,12-13H2,1-5H3,(H2,26,31)/t15-/m0/s1
Definition date:	2011-04-01
Last modified:	2011-06-04

SCX

SCX
Name:	N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C19 H17 F2 N7
SMILES:	Fc4cccc(F)c4c1nc3c(cnn3c(c1)NCc2cnc(nc2)N)CC
InChi:	InChI=1S/C19H17F2N7/c1-2-12-10-26-28-16(23-7-11-8-24-19(22)25-9-11)6-15(27-18(12)28)17-13(20)4-3-5-14(17)21/h3-6,8-10,23H,2,7H2,1H3,(H2,22,24,25)
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	N-[(2-aminopyrimidin-5-yl)methyl]-5-(2,6-difluorophenyl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-amine

06J

06J
Name:	(3aR)-13,13,16-trimethyl-15-oxo-1,2,3,3a,4,5,12,14,15,17,18,19-dodecahydro-13H-10,6-(metheno)pyrrolo[2',1':3,4][1,4,9]triazacyclotetradecino[9,8-a]indole-7-carboxamide
Formula:	C26 H34 N4 O2
SMILES:	Cc1c2CCCN3CCC[CH]3CNc4cc(ccc4C(N)=O)n2c5CC(C)(C)CC(=O)c15
InChi:	InChI=1S/C26H34N4O2/c1-16-21-7-5-11-29-10-4-6-18(29)15-28-20-12-17(8-9-19(20)25(27)32)30(21)22-13-26(2,3)14-23(31)24(16)22/h8-9,12,18,28H,4-7,10-11,13-15H2,1-3H3,(H2,27,32)/t18-/m1/s1
Definition date:	2011-04-01
Last modified:	2011-06-04

SCZ

SCZ
Name:	3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
Formula:	C21 H19 N5
SMILES:	n1c(cc(n2ncc(c12)C3CC3)NCc4cccnc4)c5ccccc5
InChi:	InChI=1S/C21H19N5/c1-2-6-17(7-3-1)19-11-20(23-13-15-5-4-10-22-12-15)26-21(25-19)18(14-24-26)16-8-9-16/h1-7,10-12,14,16,23H,8-9,13H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	3-cyclopropyl-5-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

SDG

SDG
Name:	2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol
Formula:	C10 H14 N5 O6 P Se
SMILES:	O=P(O)(O)OCC3OC(n2cnc1c([SeH])nc(nc12)N)CC3O
InChi:	InChI=1S/C10H14N5O6PSe/c11-10-13-8-7(9(23)14-10)12-3-15(8)6-1-4(16)5(21-6)2-20-22(17,18)19/h3-6,16H,1-2H2,(H2,17,18,19)(H3,11,13,14,23)/t4-,5+,6+/m0/s1
Definition date:	2007-12-07
Last modified:	2011-06-04
Identifier:	2-amino-9-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-9H-purine-6-selenol

SDX

SDX
Name:	s-citryldethia Coenzyme A
Formula:	C28 H46 N7 O22 P3
SMILES:	O=C(O)C(O)(CC(=O)O)CC(=O)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/C28H46N7O22P3/c1-27(2,21(41)24(42)31-7-5-16(37)30-6-3-4-14(36)8-28(45,26(43)44)9-17(38)39)11-54-60(51,52)57-59(49,50)53-10-15-20(56-58(46,47)48)19(40)25(55-15)35-13-34-18-22(29)32-12-33-23(18)35/h12-13,15,19-21,24-25,31,40-42,45H,3-11H2,1-2H3,(H,30,37)(H,38,39)(H,43,44)(H,49,50)(H,51,52)(H2,29,32,33)(H2,46,47,48)/t15-,19-,20-,21+,24+,25-,28-/m1/s1
Definition date:	2008-09-16
Last modified:	2011-06-04
Identifier:	(2R)-2-{(11S,12R,16R,18S)-20-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-11,12,16,18-tetrahydroxy-13,13-dimethyl-16,18-dioxido-2,7-dioxo-15,17,19-trioxa-6,10-diaza-16,18-diphosphaicos-1-yl}-2-hydroxybutanedioic acid (non-preferred name)

SE0

SE0
Name:	(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Formula:	C17 H23 N3 O7 S2
SMILES:	O=C(NC(C(=O)OCC(C(=O)O)N)C1N=C(C(=O)O)C(=C)CS1)CC2SCCC2
InChi:	InChI=1S/C17H23N3O7S2/c1-8-7-29-14(20-12(8)16(24)25)13(17(26)27-6-10(18)15(22)23)19-11(21)5-9-3-2-4-28-9/h9-10,13-14H,1-7,18H2,(H,19,21)(H,22,23)(H,24,25)/t9-,10+,13+,14-/m1/s1
Definition date:	2008-03-27
Last modified:	2011-06-04
Identifier:	(2R)-2-[(1R)-2-[(2S)-2-amino-2-carboxyethoxy]-2-oxo-1-{[(2R)-tetrahydrothiophen-2-ylacetyl]amino}ethyl]-5-methylidene-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

SHY

SHY
Name:	4-[(3AS,4R,7R,8AS,8BR)-2-(1,3-BENZODIOXOL-5-YLMETHYL)-7-HYDROXY-1,3-DIOXODECAHYDROPYRROLO[3,4-A]PYRROLIZIN-4-YL]BENZENECARBOXIMIDAMIDE
Formula:	C24 H24 N4 O5
SMILES:	O=C1N(C(=O)C4C1C(c2ccc(C(=[N@H])N)cc2)N3CC(O)CC34)Cc5ccc6OCOc6c5
InChi:	InChI=1S/C24H24N4O5/c25-22(26)14-4-2-13(3-5-14)21-20-19(16-8-15(29)10-27(16)21)23(30)28(24(20)31)9-12-1-6-17-18(7-12)33-11-32-17/h1-7,15-16,19-21,29H,8-11H2,(H3,25,26)/t15-,16+,19+,20+,21+/m1/s1
Definition date:	2004-05-24
Last modified:	2011-06-04
Identifier:	4-[(3aS,4R,7R,8aS,8bR)-2-(1,3-benzodioxol-5-ylmethyl)-7-hydroxy-1,3-dioxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzenecarboximidamide

SIH

SIH
Name:	PROGESTERONE-11-ALPHA-OL-HEMISUCCINATE
Formula:	C25 H34 O6
SMILES:	O=C(O)CCC(=O)OC3CC4(C(C2C3C1(C(=CC(=O)CC1)CC2)C)CCC4C(=O)C)C
InChi:	InChI=1S/C25H34O6/c1-14(26)18-6-7-19-17-5-4-15-12-16(27)10-11-24(15,2)23(17)20(13-25(18,19)3)31-22(30)9-8-21(28)29/h12,17-20,23H,4-11,13H2,1-3H3,(H,28,29)/t17-,18+,19-,20+,23+,24-,25+/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-{[(8alpha,11beta,14beta,17alpha)-3,20-dioxopregn-4-en-11-yl]oxy}-4-oxobutanoic acid

0CE

0CE
Name:	2-methyl-11-(1-methylethyl)-8-[(2S)-tetrahydro-2H-pyran-2-yl]-2,11,12,13-tetrahydro-4H-indazolo[5,4-a]pyrrolo[3,4-c]carbazol-4-one
Formula:	C28 H28 N4 O2
SMILES:	CC(C)n1c2ccc(cc2c3c4C=NC(=O)c4c5c(CCc6nn(C)cc56)c13)[CH]7CCCCO7
InChi:	InChI=1S/C28H28N4O2/c1-15(2)32-22-10-7-16(23-6-4-5-11-34-23)12-18(22)25-19-13-29-28(33)26(19)24-17(27(25)32)8-9-21-20(24)14-31(3)30-21/h7,10,12-15,23H,4-6,8-9,11H2,1-3H3/t23-/m0/s1
Definition date:	2010-01-13
Last modified:	2011-06-04

SLQ

SLQ
Name:	(2S)-2-({9-(1-methylethyl)-6-[(4-pyridin-2-ylbenzyl)amino]-9H-purin-2-yl}amino)butan-1-ol
Formula:	C24 H29 N7 O
SMILES:	n1c(c2ncn(c2nc1NC(CC)CO)C(C)C)NCc4ccc(c3ncccc3)cc4
InChi:	InChI=1S/C24H29N7O/c1-4-19(14-32)28-24-29-22(21-23(30-24)31(15-27-21)16(2)3)26-13-17-8-10-18(11-9-17)20-7-5-6-12-25-20/h5-12,15-16,19,32H,4,13-14H2,1-3H3,(H2,26,28,29,30)/t19-/m0/s1
Definition date:	2010-02-22
Last modified:	2011-06-04
Identifier:	(2S)-2-{[9-(propan-2-yl)-6-{[4-(pyridin-2-yl)benzyl]amino}-9H-purin-2-yl]amino}butan-1-ol

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+)

SMK

SMK
Name:	(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide
Formula:	C29 H39 N5 O3
SMILES:	O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC(=O)C(N)CC)C(CCC3CC4)CCN
InChi:	InChI=1S/C29H39N5O3/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,21-26H,2,13-18,30-31H2,1H3,(H,32,36)(H,33,35)/t21-,22+,23+,24+,26+/m1/s1
Definition date:	2008-10-22
Last modified:	2011-06-04
Identifier:	(3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(2-aminoethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide

SPF

SPF
Name:	SINAPOYL COENZYME A
Formula:	C32 H44 N7 O20 P3 S
SMILES:	O=C(SCCNC(=O)CCNC(=O)C4(O)C(C)(C)C4OP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3OP(=O)(O)O)C=Cc5cc(OC)c(O)c(OC)c5
InChi:	InChI=1S/C32H44N7O20P3S/c1-31(2)29(32(31,45)30(44)35-8-7-20(40)34-9-10-63-21(41)6-5-16-11-17(53-3)23(42)18(12-16)54-4)58-62(51,52)59-61(49,50)55-13-19-25(57-60(46,47)48)24(43)28(56-19)39-15-38-22-26(33)36-14-37-27(22)39/h5-6,11-12,14-15,19,24-25,28-29,42-43,45H,7-10,13H2,1-4H3,(H,34,40)(H,35,44)(H,49,50)(H,51,52)(H2,33,36,37)(H2,46,47,48)/b6-5+/t19-,24+,25-,28-,29-,32?/m1/s1
Definition date:	2004-03-30
Last modified:	2011-06-04
Identifier:	S-(2-{[3-({[(1R,3R)-3-{[(S)-{[(S)-{[(2R,3S,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-1-hydroxy-2,2-dimethylcyclopropyl]carbonyl}amino)propanoyl]amino}ethyl) (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enethioate (non-preferred name)

NTH

NTH
Name:	SUCCINIC ACID MONO-(13-METHYL-3-OXO-2,3,6,7,8,9,10,11,12,13,14,15,16,17-TETRADECAHYDRO-1H-CYCLOPENTA[A]PHENANTHREN-17-YL) ESTER
Formula:	C22 H30 O5
SMILES:	O=C(O)CCC(=O)OC2CCC1C4C(CCC12C)C3C(=CC(=O)CC3)CC4
InChi:	InChI=1S/C22H30O5/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/h12,15-19H,2-11H2,1H3,(H,24,25)/t15-,16+,17+,18-,19+,22-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-oxo-4-{[(9beta,10alpha,13alpha,14beta,17alpha)-3-oxoestr-4-en-17-yl]oxy}butanoic acid

NTZ

NTZ
Name:	NOJIRIMYCINE TETRAZOLE
Formula:	C6 H10 N4 O4
SMILES:	n1nnn2c1C(O)C(O)C(O)C2CO
InChi:	InChI=1S/C6H10N4O4/c11-1-2-3(12)4(13)5(14)6-7-8-9-10(2)6/h2-5,11-14H,1H2/t2-,3-,4+,5-/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(5R,6R,7S,8S)-5-(hydroxymethyl)-5,6,7,8-tetrahydrotetrazolo[1,5-a]pyridine-6,7,8-triol

2OM

2OM
Name:	5,6-dihydroorotidine 5'-monophosphate
Formula:	C10 H15 N2 O11 P
SMILES:	O=C(O)C1N(C(=O)NC(=O)C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C10H15N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h3-4,6-8,14-15H,1-2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t3-,4-,6-,7-,8-/m1/s1
Definition date:	2009-02-06
Last modified:	2011-06-04
Identifier:	6-carboxyuridine 5'-(dihydrogen phosphate)

2SC

2SC
Name:	(5-phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
Formula:	C19 H17 N5 O
SMILES:	n1c(cc(n2ncc(c12)CO)NCc3cccnc3)c4ccccc4
InChi:	InChI=1S/C19H17N5O/c25-13-16-12-22-24-18(21-11-14-5-4-8-20-10-14)9-17(23-19(16)24)15-6-2-1-3-7-15/h1-10,12,21,25H,11,13H2
Definition date:	2007-09-20
Last modified:	2011-06-04
Identifier:	{5-phenyl-7-[(pyridin-3-ylmethyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl}methanol

O2G

O2G
Name:	2'-DEOXY-N,N-DIMETHYL-5'-O-[OXIDO(OXO)PHOSPHONIO]GUANOSINE
Formula:	C12 H18 N5 O7 P
SMILES:	O=C1c2ncn(c2N=C(N(C)C)N1)C3OC(C(O)C3)COP(=O)(O)O
InChi:	InChI=1S/C12H18N5O7P/c1-16(2)12-14-10-9(11(19)15-12)13-5-17(10)8-3-6(18)7(24-8)4-23-25(20,21)22/h5-8,18H,3-4H2,1-2H3,(H,14,15,19)(H2,20,21,22)/t6-,7+,8+/m0/s1
Definition date:	2009-01-22
Last modified:	2011-06-04
Identifier:	2'-deoxy-N,N-dimethylguanosine 5'-(dihydrogen phosphate)

P44

P44
Name:	2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C19 H21 N7
SMILES:	N#Cc4cnn1c4nc(nc1Nc2ccccc2)NCC3CCCCC3
InChi:	InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

P45

P45
Name:	2-(4-CHLOROBENZYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C19 H14 Cl N7
SMILES:	Clc1ccc(cc1)CNc3nc2c(C#N)cnn2c(n3)Nc4ccccc4
InChi:	InChI=1S/C19H14ClN7/c20-15-8-6-13(7-9-15)11-22-18-25-17-14(10-21)12-23-27(17)19(26-18)24-16-4-2-1-3-5-16/h1-9,12H,11H2,(H2,22,24,25,26)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	2-[(4-chlorobenzyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

P55

P55
Name:	2-(4-ETHYLPIPERAZIN-1-YL)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Formula:	C18 H20 N8
SMILES:	N#Cc1cnn2c(nc(nc12)N3CCN(CC)CC3)Nc4ccccc4
InChi:	InChI=1S/C18H20N8/c1-2-24-8-10-25(11-9-24)17-22-16-14(12-19)13-20-26(16)18(23-17)21-15-6-4-3-5-7-15/h3-7,13H,2,8-11H2,1H3,(H,21,22,23)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	2-(4-ethylpiperazin-1-yl)-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile

P63

P63
Name:	N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
Formula:	C20 H16 N8 O
SMILES:	O=C(Nc1cc(ccc1)Nc3nc2c(C#N)cnn2c(n3)Nc4ccccc4)C
InChi:	InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
Definition date:	2007-05-11
Last modified:	2011-06-04
Identifier:	N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide

8OD

8OD
Name:	[(2R,3S,4R,5R)-5-(6-azanyl-8-oxo-7H-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphono hydrogen phosphate
Formula:	C10 H15 N5 O11 P2
SMILES:	O=P(O)(O)OP(=O)(O)OCC3OC(N2C(=O)Nc1c(ncnc12)N)C(O)C3O
InChi:	InChI=1S/C10H15N5O11P2/c11-7-4-8(13-2-12-7)15(10(18)14-4)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,14,18)(H,22,23)(H2,11,12,13)(H2,19,20,21)/t3-,5-,6-,9-/m1/s1
Definition date:	2010-06-15
Last modified:	2011-06-04
Identifier:	8-oxoadenosine 5'-(trihydrogen diphosphate)

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