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PDB Info pages Status search Chemie search: 2231 results BIRD

TMS

TMS
Name:	N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE
Formula:	C21 H25 N O5
SMILES:	O=C(NCCCO)c1ccc(cc1)C=Cc2cc(OC)c(OC)c(OC)c2
InChi:	InChI=1S/C21H25NO5/c1-25-18-13-16(14-19(26-2)20(18)27-3)6-5-15-7-9-17(10-8-15)21(24)22-11-4-12-23/h5-10,13-14,23H,4,11-12H2,1-3H3,(H,22,24)/b6-5+
Definition date:	2004-08-17
Last modified:	2011-06-04
Identifier:	N-(3-hydroxypropyl)-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]benzamide

U19

U19
Name:	5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLAZO)-5H-PYRAZOL-3-YLAMINE
Formula:	C10 H7 F3 N6
SMILES:	FC(F)(F)c2c(/N=N/C=1C(=[N@H])N=NC=1N)cccc2
InChi:	InChI=1S/C10H7F3N6/c11-10(12,13)5-3-1-2-4-6(5)16-17-7-8(14)18-19-9(7)15/h1-4,14H,15H2/b14-8-,17-16+
Definition date:	2006-04-03
Last modified:	2011-06-04
Identifier:	(3Z)-3-imino-4-{(E)-[2-(trifluoromethyl)phenyl]diazenyl}-3H-pyrazol-5-amine

OBI

OBI
Name:	1,1'-(OXYDIMETHYLENE)BIS(4-FORMYLPYRIDINIUM)DIOXIME
Formula:	C14 H16 N4 O3
SMILES:	ON=Cc1cc[n+](cc1)COC[n+]2ccc(C=NO)cc2
InChi:	InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
Definition date:	2006-05-15
Last modified:	2011-06-04
Identifier:	1,1'-(oxydimethanediyl)bis{4-[(E)-(hydroxyimino)methyl]pyridinium}

Y12

Y12
Name:	4-{(1E)-3-OXO-3-[(2-PHENYLETHYL)AMINO]PROP-1-EN-1-YL}-1,2-PHENYLENE DIACETATE
Formula:	C21 H21 N O5
SMILES:	O=C(Oc1cc(ccc1OC(=O)C)C=CC(=O)NCCc2ccccc2)C
InChi:	InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	4-{(1E)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}benzene-1,2-diyl diacetate

Y13

Y13
Name:	(2E)-3-(3,4-DIHYDROXYPHENYL)-N-[2-(4-HYDROXYPHENYL)ETHYL]ACRYLAMIDE
Formula:	C17 H17 N O4
SMILES:	O=C(NCCc1ccc(O)cc1)C=Cc2cc(O)c(O)cc2
InChi:	InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+
Definition date:	2005-11-10
Last modified:	2011-06-04
Identifier:	(2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide

U1P

U1P
Name:	6-[(E)-iminomethyl]uridine 5'-phosphate
Formula:	C10 H14 N3 O9 P
SMILES:	O=C1NC(=O)N(C(C=[N@H])=C1)C2OC(C(O)C2O)COP(=O)(O)O
InChi:	InChI=1S/C10H14N3O9P/c11-2-4-1-6(14)12-10(17)13(4)9-8(16)7(15)5(22-9)3-21-23(18,19)20/h1-2,5,7-9,11,15-16H,3H2,(H,12,14,17)(H2,18,19,20)/b11-2+/t5-,7-,8-,9-/m1/s1
Definition date:	2008-10-23
Last modified:	2011-06-04
Identifier:	6-[(E)-iminomethyl]uridine 5'-(dihydrogen phosphate)

T8N

T8N
Name:	(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid
Formula:	C7 H8 O6
SMILES:	O=C(O)/C(=C/C(=O)O)CC(=O)OC
InChi:	InChI=1S/C7H8O6/c1-13-6(10)3-4(7(11)12)2-5(8)9/h2H,3H2,1H3,(H,8,9)(H,11,12)/b4-2+
Definition date:	2009-02-10
Last modified:	2011-06-04
Identifier:	(2E)-2-(2-methoxy-2-oxoethyl)but-2-enedioic acid

STL

STL
Name:	RESVERATROL
Formula:	C14 H12 O3
SMILES:	Oc2cc(C=Cc1ccc(O)cc1)cc(O)c2
InChi:	InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

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

04L

04L
Name:	2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide
Formula:	C29 H23 N5 O2
SMILES:	O=C(C=Cc1ccccc1)Nc2cc(c(cc2)C)C(=O)Nc4cc5nc(c3ccccc3)nc5nc4
InChi:	InChI=1S/C29H23N5O2/c1-19-12-14-22(31-26(35)15-13-20-8-4-2-5-9-20)16-24(19)29(36)32-23-17-25-28(30-18-23)34-27(33-25)21-10-6-3-7-11-21/h2-18H,1H3,(H,31,35)(H,32,36)(H,30,33,34)/b15-13+
Definition date:	2010-11-09
Last modified:	2011-06-04
Identifier:	2-methyl-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-5-{[(2E)-3-phenylprop-2-enoyl]amino}benzamide

STU

STU
Name:	STAUROSPORINE
Formula:	C28 H26 N4 O3
SMILES:	O=C5NCc4c2c3n(c1ccccc12)C8(OC(n6c3c(c45)c7ccccc67)CC(NC)C8OC)C
InChi:	InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(5S,6R,7R,9R)-6-methoxy-5-methyl-7-(methylamino)-6,7,8,9,15,16-hexahydro-5H,14H-5,9-epoxy-4b,9a,15-triazadibenzo[b,h]cyclonona[1,2,3,4-jkl]cyclopenta[e]-as-indacen-14-one

PL6

PL6
Name:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid
Formula:	C13 H17 N2 O9 P
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CCC(=O)O
InChi:	InChI=1S/C13H17N2O9P/c1-7-12(18)9(8(4-14-7)6-24-25(21,22)23)5-15-10(13(19)20)2-3-11(16)17/h4-5,10,18H,2-3,6H2,1H3,(H,16,17)(H,19,20)(H2,21,22,23)/b15-5+/t10-/m0/s1
Definition date:	2008-09-22
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-glutamic acid

NIU

NIU
Name:	6,7,8,9-TETRAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOHEPTA[B]PYRAN-2-ONE
Formula:	C19 H22 O3
SMILES:	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCC3
InChi:	InChI=1S/C19H22O3/c1-2-14(13-9-5-3-6-10-13)17-18(20)15-11-7-4-8-12-16(15)22-19(17)21/h3,5-6,9-10,14,20H,2,4,7-8,11-12H2,1H3/t14-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-hydroxy-3-[(1S)-1-phenylpropyl]-6,7,8,9-tetrahydrocyclohepta[b]pyran-2(5H)-one

PLT

PLT
Name:	[3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL]-L-TRYPTOPHANE
Formula:	C19 H20 N3 O7 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1/C=N/C(C(=O)O)Cc3c2ccccc2nc3)C
InChi:	InChI=1S/C19H20N3O7P/c1-11-18(23)15(13(8-20-11)10-29-30(26,27)28)9-22-17(19(24)25)6-12-7-21-16-5-3-2-4-14(12)16/h2-5,7-9,17,21,23H,6,10H2,1H3,(H,24,25)(H2,26,27,28)/b22-9+/t17-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-L-tryptophan

064

064
Name:	3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid
Formula:	C28 H22 Cl3 N O4
SMILES:	O=C(O)c1cccc(c1)C=Cc4ccc(OCc3c(onc3c2c(Cl)cccc2Cl)C(C)C)cc4Cl
InChi:	InChI=1S/C28H22Cl3NO4/c1-16(2)27-21(26(32-36-27)25-22(29)7-4-8-23(25)30)15-35-20-12-11-18(24(31)14-20)10-9-17-5-3-6-19(13-17)28(33)34/h3-14,16H,15H2,1-2H3,(H,33,34)/b10-9+
Definition date:	2008-06-05
Last modified:	2011-06-04
Identifier:	3-[(E)-2-(2-chloro-4-{[3-(2,6-dichlorophenyl)-5-(1-methylethyl)isoxazol-4-yl]methoxy}phenyl)ethenyl]benzoic acid

NYA

NYA
Name:	(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol
Formula:	C34 H50 O3
SMILES:	OC6/C(=C)C(O)CC(=CC=C2C1CCC(C1(C)CCC2)C(/C=C/C(O)C34CC5CC(C3)CC(C4)C5)C)C6
InChi:	InChI=1S/C34H50O3/c1-21(6-11-32(37)34-18-24-13-25(19-34)15-26(14-24)20-34)28-9-10-29-27(5-4-12-33(28,29)3)8-7-23-16-30(35)22(2)31(36)17-23/h6-8,11,21,24-26,28-32,35-37H,2,4-5,9-10,12-20H2,1,3H3/b11-6+,27-8+/t21-,24-,25+,26-,28-,29+,30-,31-,32-,33-,34-/m1/s1
Definition date:	2008-05-13
Last modified:	2011-06-04
Identifier:	(1R,3R,7E,17beta)-17-{(1R,2E,4R)-4-hydroxy-1-methyl-4-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]but-2-en-1-yl}-2-methylidene-9,10-secoestra-5,7-diene-1,3-diol

UIN

UIN
Name:	5,6,7,8,9,10-HEXAHYDRO-4-HYDROXY-3-(1-PHENYLPROPYL)CYCLOOCTA[B]PYRAN-2-ONE
Formula:	C20 H24 O3
SMILES:	O=C1OC3=C(C(O)=C1C(c2ccccc2)CC)CCCCCC3
InChi:	InChI=1S/C20H24O3/c1-2-15(14-10-6-5-7-11-14)18-19(21)16-12-8-3-4-9-13-17(16)23-20(18)22/h5-7,10-11,15,21H,2-4,8-9,12-13H2,1H3/t15-/m0/s1
Definition date:	1999-07-08
Last modified:	2011-06-04
Identifier:	4-hydroxy-3-[(1S)-1-phenylpropyl]-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]pyran-2-one

XMJ

XMJ
Name:	4-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-1-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINONE
Formula:	C23 H27 Cl N4 O3 S
SMILES:	Clc1ccc(cc1)C=CS(=O)(=O)N2CC(=O)N(CC2)CC4CCN(c3ccncc3)CC4
InChi:	InChI=1S/C23H27ClN4O3S/c24-21-3-1-19(2-4-21)9-16-32(30,31)28-15-14-27(23(29)18-28)17-20-7-12-26(13-8-20)22-5-10-25-11-6-22/h1-6,9-11,16,20H,7-8,12-15,17-18H2/b16-9+
Definition date:	2001-07-27
Last modified:	2011-06-04
Identifier:	4-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one

XMK

XMK
Name:	1-[[(1E)-2-(4-CHLOROPHENYL)ETHENYL]SULFONYL]-4-[[1-(4-PYRIDINYL)-4-PIPERIDINYL]METHYL]PIPERAZINE
Formula:	C23 H29 Cl N4 O2 S
SMILES:	Clc1ccc(cc1)C=CS(=O)(=O)N4CCN(CC3CCN(c2ccncc2)CC3)CC4
InChi:	InChI=1S/C23H29ClN4O2S/c24-22-3-1-20(2-4-22)9-18-31(29,30)28-16-14-26(15-17-28)19-21-7-12-27(13-8-21)23-5-10-25-11-6-23/h1-6,9-11,18,21H,7-8,12-17,19H2/b18-9+
Definition date:	2001-07-27
Last modified:	2011-06-04
Identifier:	1-{[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl}-4-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazine

NYP

NYP
Name:	N-[(E)-METHYL](PHENYL)-N-[(E)-2-PROPENYLIDENE]METHANAMINIUM
Formula:	C11 H18 N
SMILES:	C(=[N+](/CC1CC=CCC1)C)C=C
InChi:	InChI=1S/C11H18N/c1-3-9-12(2)10-11-7-5-4-6-8-11/h3-5,9,11H,1,6-8,10H2,2H3/q+1/b12-9+/t11-/m1/s1
Definition date:	2001-10-26
Last modified:	2011-06-04
Identifier:	(1S)-cyclohex-3-en-1-yl-N-methyl-N-[(1E)-prop-2-en-1-ylidene]methanaminium

S22

S22
Name:	1-(4-(4-(2-(isopropylsulfonyl)phenylamino)-1H-pyrrolo[2,3-b]pyridin-6-ylamino)-3-methoxyphenyl)piperidin-4-ol
Formula:	C28 H33 N5 O4 S
SMILES:	O=S(=O)(c1ccccc1Nc2cc(nc3c2ccn3)Nc4c(OC)cc(cc4)N5CCC(O)CC5)C(C)C
InChi:	InChI=1S/C28H33N5O4S/c1-18(2)38(35,36)26-7-5-4-6-23(26)30-24-17-27(32-28-21(24)10-13-29-28)31-22-9-8-19(16-25(22)37-3)33-14-11-20(34)12-15-33/h4-10,13,16-18,20,34H,11-12,14-15H2,1-3H3,(H3,29,30,31,32)
Definition date:	2009-03-04
Last modified:	2011-06-04
Identifier:	1-(3-methoxy-4-{[4-({2-[(1-methylethyl)sulfonyl]phenyl}amino)-1H-pyrrolo[2,3-b]pyridin-6-yl]amino}phenyl)piperidin-4-ol

073

073
Name:	(4-{(2S,4E)-2-(1H-1,2,3-BENZOTRIAZOL-1-YL)-2-[4-(METHOXYCARBONYL)PHENYL]-5-PHENYLPENT-4-ENYL}PHENYL)(DIFLUORO)METHYLPHOSPHONIC ACID
Formula:	C32 H28 F2 N3 O5 P
SMILES:	FC(F)(c1ccc(cc1)CC(c2ccc(C(=O)OC)cc2)(n4nnc3ccccc34)CC=Cc5ccccc5)P(=O)(O)O
InChi:	InChI=1S/C32H28F2N3O5P/c1-42-30(38)25-15-19-26(20-16-25)31(21-7-10-23-8-3-2-4-9-23,37-29-12-6-5-11-28(29)35-36-37)22-24-13-17-27(18-14-24)32(33,34)43(39,40)41/h2-20H,21-22H2,1H3,(H2,39,40,41)/b10-7+/t31-/m1/s1
Definition date:	2006-01-05
Last modified:	2011-06-04
Identifier:	[(4-{(2R,4E)-2-(1H-benzotriazol-1-yl)-2-[4-(methoxycarbonyl)phenyl]-5-phenylpent-4-en-1-yl}phenyl)(difluoro)methyl]phosphonic acid

XND

XND
Name:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C23 H22 Cl2 N2 O3
SMILES:	Clc1ccc(c(Cl)c1)C3C4=C(Nc2c(cccc2O)N3C(=O)C)CC(CC4=O)(C)C
InChi:	InChI=1S/C23H22Cl2N2O3/c1-12(28)27-17-5-4-6-18(29)21(17)26-16-10-23(2,3)11-19(30)20(16)22(27)14-8-7-13(24)9-15(14)25/h4-9,22,26,29H,10-11H2,1-3H3/t22-/m0/s1
Definition date:	2009-04-21
Last modified:	2011-06-04
Identifier:	(11R)-10-acetyl-11-(2,4-dichlorophenyl)-6-hydroxy-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

XNI

XNI
Name:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
Formula:	C30 H29 Cl N2 O3
SMILES:	Clc2c(OCc1ccccc1)ccc(c2)C4C5=C(Nc3ccccc3N4C(=O)C)CC(CC5=O)(C)C
InChi:	InChI=1S/C30H29ClN2O3/c1-19(34)33-25-12-8-7-11-23(25)32-24-16-30(2,3)17-26(35)28(24)29(33)21-13-14-27(22(31)15-21)36-18-20-9-5-4-6-10-20/h4-15,29,32H,16-18H2,1-3H3/t29-/m0/s1
Definition date:	2008-04-13
Last modified:	2011-06-04
Identifier:	(11S)-10-acetyl-11-[4-(benzyloxy)-3-chlorophenyl]-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

TBI

TBI
Name:	TAZOBACTAM TRANS-ENAMINE INTERMEDIATE
Formula:	C10 H14 N4 O5 S
SMILES:	O=S(=O)C(Cn1nncc1)(C)C(C(=O)O)NC=CC=O
InChi:	InChI=1S/C10H14N4O5S/c1-10(20(18)19,7-14-5-4-12-13-14)8(9(16)17)11-3-2-6-15/h2-6,8,11,20H,7H2,1H3,(H,16,17)/b3-2+/t8-,10-/m0/s1
Definition date:	2003-11-20
Last modified:	2011-06-04
Identifier:	(3S)-3-(dioxidosulfanyl)-N-[(1E)-3-oxoprop-1-en-1-yl]-4-(1H-1,2,3-triazol-1-yl)-D-valine

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