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PDB Info pages Status search Chemie search: 35504 results BIRD

SVB

SVB
Name:	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide
Formula:	C17 H17 Cl3 N4 O2 S2
SMILES:	O=C(NN1CCN(C)CC1)CN2C(=O)C(SC2=S)=Cc3c(Cl)ccc(Cl)c3Cl
InChi:	InChI=1S/C17H17Cl3N4O2S2/c1-22-4-6-23(7-5-22)21-14(25)9-24-16(26)13(28-17(24)27)8-10-11(18)2-3-12(19)15(10)20/h2-3,8H,4-7,9H2,1H3,(H,21,25)/b13-8-
Definition date:	2014-04-09
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	N-(4-methylpiperazin-1-yl)-2-[(5Z)-4-oxo-2-thioxo-5-(2,3,6-trichlorobenzylidene)-1,3-thiazolidin-3-yl]acetamide

990

990
Name:	(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one
Formula:	C20 H18 F N5 O2
SMILES:	Fc2ccc(c(c1nc(OC)ccc1)c2)C4NC(=O)c3c(nc(nc3C4)N)C
InChi:	InChI=1S/C20H18FN5O2/c1-10-18-16(26-20(22)23-10)9-15(25-19(18)27)12-7-6-11(21)8-13(12)14-4-3-5-17(24-14)28-2/h3-8,15H,9H2,1-2H3,(H,25,27)(H2,22,23,26)/t15-/m1/s1
Definition date:	2014-08-07
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	(7R)-2-amino-7-[4-fluoro-2-(6-methoxypyridin-2-yl)phenyl]-4-methyl-7,8-dihydropyrido[4,3-d]pyrimidin-5(6H)-one

2JY

2JY
Name:	5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid
Formula:	C12 H8 Cl2 O4
SMILES:	O=C(O)c1oc(cc1)COc2c(Cl)c(Cl)ccc2
InChi:	InChI=1S/C12H8Cl2O4/c13-8-2-1-3-9(11(8)14)17-6-7-4-5-10(18-7)12(15)16/h1-5H,6H2,(H,15,16)
Definition date:	2013-11-13
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	5-[(2,3-dichlorophenoxy)methyl]furan-2-carboxylic acid

2K1

2K1
Name:	5-methylfuran-2-carboxylic acid
Formula:	C6 H6 O3
SMILES:	O=C(O)c1oc(cc1)C
InChi:	InChI=1S/C6H6O3/c1-4-2-3-5(9-4)6(7)8/h2-3H,1H3,(H,7,8)
Definition date:	2013-11-13
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	5-methylfuran-2-carboxylic acid

X9X

X9X
Name:	D-allitol
Formula:	C6 H14 O6
SMILES:	OC(C(O)CO)C(O)C(O)CO
InChi:	InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6+
Definition date:	2014-10-30
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	D-allitol

LLK

LLK
Name:	(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one
Formula:	C15 H14 O2
SMILES:	O=C(c1ccc2c(c1)ccc(OC)c2)/C=C/C
InChi:	InChI=1S/C15H14O2/c1-3-4-15(16)13-6-5-12-10-14(17-2)8-7-11(12)9-13/h3-10H,1-2H3/b4-3+
Definition date:	2013-11-04
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(2E)-1-(6-methoxynaphthalen-2-yl)but-2-en-1-one

2V5

2V5
Name:	N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
Formula:	C29 H41 N7 O5 S
SMILES:	O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ccccc2)CCc3ccccc3)CCCONC(=[N@H])N
InChi:	InChI=1S/C29H41N7O5S/c1-35-17-19-36(20-18-35)29(38)33-26(13-8-21-41-34-28(30)31)27(37)32-24(15-14-23-9-4-2-5-10-23)16-22-42(39,40)25-11-6-3-7-12-25/h2-7,9-12,16,22,24,26H,8,13-15,17-21H2,1H3,(H,32,37)(H,33,38)(H4,30,31,34)/t24-,26-/m0/s1
Definition date:	2014-05-09
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

2VC

2VC
Name:	N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide
Formula:	C27 H39 N9 O5 S
SMILES:	O=C(N1CCN(C)CC1)NC(C(=O)NC(/C=C/S(=O)(=O)c2ncccn2)CCc3ccccc3)CCCONC(=[N@H])N
InChi:	InChI=1S/C27H39N9O5S/c1-35-15-17-36(18-16-35)27(38)33-23(9-5-19-41-34-25(28)29)24(37)32-22(11-10-21-7-3-2-4-8-21)12-20-42(39,40)26-30-13-6-14-31-26/h2-4,6-8,12-14,20,22-23H,5,9-11,15-19H2,1H3,(H,32,37)(H,33,38)(H4,28,29,34)/b20-12+/t22-,23-/m0/s1
Definition date:	2014-05-09
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

2ZL

2ZL
Name:	N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C17 H19 F N2 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccccc2)C
InChi:	InChI=1S/C17H19FN2O4S/c1-12-10-15(8-9-16(12)18)25(23,24)20(13(2)17(21)19-22)11-14-6-4-3-5-7-14/h3-10,13,22H,11H2,1-2H3,(H,19,21)/t13-/m1/s1
Definition date:	2014-05-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N~2~-benzyl-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

30H

30H
Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide
Formula:	C16 H18 F N3 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(Cc2cccnc2)C(C(=O)NO)C)C
InChi:	InChI=1S/C16H18FN3O4S/c1-11-8-14(5-6-15(11)17)25(23,24)20(12(2)16(21)19-22)10-13-4-3-7-18-9-13/h3-9,12,22H,10H2,1-2H3,(H,19,21)/t12-/m1/s1
Definition date:	2014-05-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(pyridin-3-ylmethyl)-D-alaninamide

30O

30O
Name:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide
Formula:	C17 H18 F N3 O6 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc([N+]([O-])=O)cc2)C
InChi:	InChI=1S/C17H18FN3O6S/c1-11-9-15(7-8-16(11)18)28(26,27)20(12(2)17(22)19-23)10-13-3-5-14(6-4-13)21(24)25/h3-9,12,23H,10H2,1-2H3,(H,19,22)/t12-/m1/s1
Definition date:	2014-05-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-N~2~-(4-nitrobenzyl)-D-alaninamide

30P

30P
Name:	N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C17 H20 F N3 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2cccc(N)c2)C
InChi:	InChI=1S/C17H20FN3O4S/c1-11-8-15(6-7-16(11)18)26(24,25)21(12(2)17(22)20-23)10-13-4-3-5-14(19)9-13/h3-9,12,23H,10,19H2,1-2H3,(H,20,22)/t12-/m1/s1
Definition date:	2014-05-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N~2~-(3-aminobenzyl)-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

30R

30R
Name:	N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide
Formula:	C18 H22 F N3 O4 S
SMILES:	Fc1c(cc(cc1)S(=O)(=O)N(C(C(=O)NO)C)Cc2ccc(cc2)CN)C
InChi:	InChI=1S/C18H22FN3O4S/c1-12-9-16(7-8-17(12)19)27(25,26)22(13(2)18(23)21-24)11-15-5-3-14(10-20)4-6-15/h3-9,13,24H,10-11,20H2,1-2H3,(H,21,23)/t13-/m1/s1
Definition date:	2014-05-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N~2~-[4-(aminomethyl)benzyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]-N-hydroxy-D-alaninamide

49C

49C
Name:	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one
Formula:	C19 H15 Cl O3 S
SMILES:	Clc4ccccc4SC1=C(O)CC3(OC1=O)c2ccccc2CC3
InChi:	InChI=1S/C19H15ClO3S/c20-14-7-3-4-8-16(14)24-17-15(21)11-19(23-18(17)22)10-9-12-5-1-2-6-13(12)19/h1-8,21H,9-11H2/t19-/m1/s1
Definition date:	2014-10-28
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(1R)-5'-[(2-chlorophenyl)sulfanyl]-4'-hydroxy-2,3-dihydrospiro[indene-1,2'-pyran]-6'(3'H)-one

NHH

NHH
Name:	N'-{4-[2-(DIAMINOMETHYLIDENE)HYDRAZONO]CYCLOHEXYLIDEN}AMINOMETHANEHYDRAZONAMIDE
Formula:	C8 H16 N8
SMILES:	N(N=C1/CCC(=NN=C(/N)N)CC1)=C(N)N
InChi:	InChI=1S/C8H16N8/c9-7(10)15-13-5-1-2-6(4-3-5)14-16-8(11)12/h1-4H2,(H4,9,10,15)(H4,11,12,16)/b13-5-,14-6+
Definition date:	2003-06-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N'',N'''''-cyclohexane-1,4-diylidenedicarbonohydrazonic diamide

4S0

4S0
Name:	DENDRON D2-1
Formula:	C49 H80 N10 O33
SMILES:	N[C](COCc1cn(nn1)C2OC(CO)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)(COCc4cn(nn4)[CH]5O[CH](CO)[CH](O[CH]6O[CH](CO)[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O)COCc7cn(nn7)[CH]8O[CH](CO)[CH](O[CH]9O[CH](CO)[CH](O)[CH](O)[CH]9O)[CH](O)[CH]8O
InChi:	InChI=1S/C49H80N10O33/c50-49(13-81-10-16-1-57(54-51-16)43-34(75)31(72)40(22(7-63)84-43)90-46-37(78)28(69)25(66)19(4-60)87-46,14-82-11-17-2-58(55-52-17)44-35(76)32(73)41(23(8-64)85-44)91-47-38(79)29(70)26(67)20(5-61)88-47)15-83-12-18-3-59(56-53-18)45-36(77)33(74)42(24(9-65)86-45)92-48-39(80)30(71)27(68)21(6-62)89-48/h1-3,19-48,60-80H,4-15,50H2/t19-,20-,21?,22-,23-,24?,25+,26+,27?,28+,29+,30?,31-,32-,33?,34-,35+,36?,37+,38-,39?,40-,41-,42?,43?,44-,45?,46+,47+,48?,49-/m1/s1
Definition date:	2014-08-08
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(2S,3S,4S,5R,6R)-2-[(2R,3R,4S,5R,6S)-6-[4-[[2-azanyl-3-[[1-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxy]-2-[[1-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-5-[(2S,3S,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3,4-bis(oxidanyl)oxan-2-yl]-1,2,3-triazol-4-yl]methoxymethyl]propoxy]methyl]-1,2,3-triazol-1-yl]-2-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

50G

50G
Name:	DENDRON-D1
Formula:	C31 H50 N10 O18
SMILES:	OC1C(C(OC(O)C1O)n2nnc(c2)COCC(N)(COCc3nnn(c3)C4OC(CO)C(O)C(O)C4O)COCc5nnn(c5)C6OC(CO)C(O)C(O)C6O)CO
InChi:	InChI=1S/C31H50N10O18/c32-31(10-54-7-13-1-39(36-33-13)27-16(4-42)19(45)26(52)30(53)59-27,11-55-8-14-2-40(37-34-14)28-24(50)22(48)20(46)17(5-43)57-28)12-56-9-15-3-41(38-35-15)29-25(51)23(49)21(47)18(6-44)58-29/h1-3,16-30,42-53H,4-12,32H2/t16?,17-,18-,19?,20+,21+,22+,23+,24-,25-,26?,27?,28-,29-,30?/m1/s1
Definition date:	2014-08-29
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	6-[4-({2-amino-3-({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)-2-[({1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]-1H-1,2,3-triazol-4-yl}methoxy)methyl]propoxy}methyl)-1H-1,2,3-triazol-1-yl]-5-(hydroxymethyl)tetrahydro-2H-pyran-2,3,4-triol (non-preferred name)

C1S

C1S
Name:	3-(prop-2-en-1-yldisulfanyl)-L-alanine
Formula:	C6 H11 N O2 S2
SMILES:	O=C(O)C(N)CSSCC=C
InChi:	InChI=1S/C6H11NO2S2/c1-2-3-10-11-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
Definition date:	2013-09-19
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	3-(prop-2-en-1-yldisulfanyl)-L-alanine

3QD

3QD
Name:	ethylboronic acid
Formula:	C2 H7 B O2
SMILES:	OB(O)CC
InChi:	InChI=1S/C2H7BO2/c1-2-3(4)5/h4-5H,2H2,1H3
Definition date:	2014-10-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	ethylboronic acid

3QJ

3QJ
Name:	hexyl(trihydroxy)borate(1-)
Formula:	C6 H16 B O3
SMILES:	O[B-](O)(O)CCCCCC
InChi:	InChI=1S/C6H16BO3/c1-2-3-4-5-6-7(8,9)10/h8-10H,2-6H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	hexyl(trihydroxy)borate(1-)

3QK

3QK
Name:	trihydroxy(octyl)borate(1-)
Formula:	C8 H20 B O3
SMILES:	O[B-](O)(O)CCCCCCCC
InChi:	InChI=1S/C8H20BO3/c1-2-3-4-5-6-7-8-9(10,11)12/h10-12H,2-8H2,1H3/q-1
Definition date:	2014-10-17
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	trihydroxy(octyl)borate(1-)

3QQ

3QQ
Name:	N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide
Formula:	C22 H31 F N4 O4 S2
SMILES:	O=S(=O)(N3CCC(Nc1ncc(cc1)S(=O)(=O)N(Cc2ccc(F)cc2)CC(C)C)CC3)C
InChi:	InChI=1S/C22H31FN4O4S2/c1-17(2)15-27(16-18-4-6-19(23)7-5-18)33(30,31)21-8-9-22(24-14-21)25-20-10-12-26(13-11-20)32(3,28)29/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H,24,25)
Definition date:	2014-10-08
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-(4-fluorobenzyl)-N-(2-methylpropyl)-6-{[1-(methylsulfonyl)piperidin-4-yl]amino}pyridine-3-sulfonamide

3U2

3U2
Name:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide
Formula:	C14 H19 N O4
SMILES:	O=C(NC1C(C(O)C(O)C(O)C1)C)c2ccccc2
InChi:	InChI=1S/C14H19NO4/c1-8-10(7-11(16)13(18)12(8)17)15-14(19)9-5-3-2-4-6-9/h2-6,8,10-13,16-18H,7H2,1H3,(H,15,19)/t8-,10+,11-,12-,13+/m1/s1
Definition date:	2014-10-29
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	N-[(1S,2R,3R,4S,5R)-3,4,5-trihydroxy-2-methylcyclohexyl]benzamide

33W

33W
Name:	3-(5-bromothiophen-2-yl)-L-alanine
Formula:	C7 H8 Br N O2 S
SMILES:	Brc1sc(cc1)CC(N)C(=O)O
InChi:	InChI=1S/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m0/s1
Definition date:	2014-06-13
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	3-(5-bromothiophen-2-yl)-L-alanine

3A8

3A8
Name:	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one
Formula:	C17 H13 N3 O2
SMILES:	O=C3c1c(c(nn1)c2ccccc2)C(N3)c4ccc(O)cc4
InChi:	InChI=1S/C17H13N3O2/c21-12-8-6-11(7-9-12)14-13-15(10-4-2-1-3-5-10)19-20-16(13)17(22)18-14/h1-9,14,21H,(H,18,22)(H,19,20)/t14-/m0/s1
Definition date:	2014-07-15
Last modified:	2014-11-07
Release date:	2014-11-12
Identifier:	(4S)-4-(4-hydroxyphenyl)-3-phenyl-4,5-dihydropyrrolo[3,4-c]pyrazol-6(1H)-one

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