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PDB Info pages Status search Chemie search: 2221 results BIRD

3L3

3L3
Name:	[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid
Formula:	C13 H19 Br N6 O8 P2
SMILES:	O=P(O)(O)/C=C/N(CCO/C=C/P(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1Br)N
InChi:	InChI=1S/C13H19BrN6O8P2/c14-12-16-9-10(17-13(15)18-11(9)21)20(12)2-1-19(4-7-29(22,23)24)3-5-28-6-8-30(25,26)27/h4,6-8H,1-3,5H2,(H2,22,23,24)(H2,25,26,27)(H3,15,17,18,21)/b7-4+,8-6+
Definition date:	2014-09-11
Last modified:	2015-01-02
Release date:	2015-01-07
Identifier:	[(E)-2-(2-{[2-(2-amino-8-bromo-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)ethenyl]phosphonic acid

3L4

3L4
Name:	[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid
Formula:	C12 H20 N6 O8 P2
SMILES:	O=P(O)(O)/C=C/N(CCOCP(=O)(O)O)CCn1c2N=C(NC(=O)c2nc1)N
InChi:	InChI=1S/C12H20N6O8P2/c13-12-15-10-9(11(19)16-12)14-7-18(10)2-1-17(4-6-27(20,21)22)3-5-26-8-28(23,24)25/h4,6-7H,1-3,5,8H2,(H2,20,21,22)(H2,23,24,25)(H3,13,15,16,19)/b6-4+
Definition date:	2014-09-11
Last modified:	2015-01-02
Release date:	2015-01-07
Identifier:	[(2-{[2-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl][(E)-2-phosphonoethenyl]amino}ethoxy)methyl]phosphonic acid

3L7

3L7
Name:	(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid
Formula:	C13 H21 N5 O8 P2
SMILES:	O=P(O)(O)/C=C/OCCN(CCP(=O)(O)O)CCn1c2N=CNC(=O)c2nc1
InChi:	InChI=1S/C13H21N5O8P2/c19-13-11-12(14-9-15-13)18(10-16-11)2-1-17(4-7-27(20,21)22)3-5-26-6-8-28(23,24)25/h6,8-10H,1-5,7H2,(H,14,15,19)(H2,20,21,22)(H2,23,24,25)/b8-6+
Definition date:	2014-09-11
Last modified:	2015-01-02
Release date:	2015-01-07
Identifier:	(2-{[2-(6-oxo-1,6-dihydro-9H-purin-9-yl)ethyl](2-{[(E)-2-phosphonoethenyl]oxy}ethyl)amino}ethyl)phosphonic acid

I13

I13
Name:	1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea
Formula:	C20 H24 Cl N5 O4
SMILES:	O=[N+]([O-])c1cc(ccc1Cl)NC(=O)NC(c2cccc(C(=NOCCN)C)c2)(C)C
InChi:	InChI=1S/C20H24ClN5O4/c1-13(25-30-10-9-22)14-5-4-6-15(11-14)20(2,3)24-19(27)23-16-7-8-17(21)18(12-16)26(28)29/h4-8,11-12H,9-10,22H2,1-3H3,(H2,23,24,27)/b25-13+
Definition date:	2014-11-26
Last modified:	2014-12-26
Release date:	2014-12-31
Identifier:	1-(2-{3-[(1E)-N-(2-aminoethoxy)ethanimidoyl]phenyl}propan-2-yl)-3-(4-chloro-3-nitrophenyl)urea

Y1N

Y1N
Name:	2-methyl-2-[4-[2-[4-[(E)-phenyldiazenyl]phenoxy]ethyl]phenoxy]propanoic acid
Formula:	C24 H24 N2 O4
SMILES:	O=C(O)C(Oc1ccc(cc1)CCOc3ccc(/N=N/c2ccccc2)cc3)(C)C
InChi:	InChI=1S/C24H24N2O4/c1-24(2,23(27)28)30-22-12-8-18(9-13-22)16-17-29-21-14-10-20(11-15-21)26-25-19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,27,28)/b26-25+
Definition date:	2013-12-05
Last modified:	2014-12-19
Release date:	2014-12-24
Identifier:	2-methyl-2-[4-(2-{4-[(E)-phenyldiazenyl]phenoxy}ethyl)phenoxy]propanoic acid

3X1

3X1
Name:	(2E)-dodec-2-enoic acid
Formula:	C12 H22 O2
SMILES:	O=C(O)/C=C/CCCCCCCCC
InChi:	InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h10-11H,2-9H2,1H3,(H,13,14)/b11-10+
Definition date:	2014-12-02
Last modified:	2014-12-19
Release date:	2014-12-24
Identifier:	(2E)-dodec-2-enoic acid

E91

E91
Name:	4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid
Formula:	C21 H14 N2 O2
SMILES:	O=C(O)c1ccc(cc1)C=NN=C4/c2ccccc2c3c4cccc3
InChi:	InChI=1S/C21H14N2O2/c24-21(25)15-11-9-14(10-12-15)13-22-23-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-13H,(H,24,25)/b22-13+
Definition date:	2014-10-20
Last modified:	2014-12-12
Release date:	2014-12-17
Identifier:	4-[(E)-(9H-fluoren-9-ylidenehydrazinylidene)methyl]benzoic acid

1W9

1W9
Name:	(2R)-2-[(E)-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-oxidanyl-propanoic acid
Formula:	C11 H15 N2 O8 P
SMILES:	O=C(O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)CO
InChi:	InChI=1S/C11H15N2O8P/c1-6-10(15)8(3-13-9(4-14)11(16)17)7(2-12-6)5-21-22(18,19)20/h2-3,9,14-15H,4-5H2,1H3,(H,16,17)(H2,18,19,20)/b13-3+/t9-/m1/s1
Definition date:	2014-02-24
Last modified:	2014-12-05
Release date:	2014-12-10
Identifier:	(E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)-D-serine

T0T

T0T
Name:	(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
Formula:	C19 H22 N O6 P
SMILES:	O=P(O)(OCC3OC(c2ccc(C=Cc1ccccc1N)cc2)CC3O)O
InChi:	InChI=1S/C19H22NO6P/c20-16-4-2-1-3-14(16)8-5-13-6-9-15(10-7-13)18-11-17(21)19(26-18)12-25-27(22,23)24/h1-10,17-19,21H,11-12,20H2,(H2,22,23,24)/b8-5+/t17-,18+,19+/m0/s1
Definition date:	2014-06-24
Last modified:	2014-11-28
Release date:	2014-12-03
Identifier:	(1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol

WW3

WW3
Name:	4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide
Formula:	C12 H18 N4 O2 S
SMILES:	O=S(=O)(N)c2ccc(/N=N/N1CCCCCC1)cc2
InChi:	InChI=1S/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+
Definition date:	2014-04-25
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	4-[(E)-azepan-1-yldiazenyl]benzenesulfonamide

PWF

PWF
Name:	2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Formula:	C18 H18 O4
SMILES:	O=C(OCCc1ccccc1)C=Cc2cc(OC)c(O)cc2
InChi:	InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
Definition date:	2014-03-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	2-phenylethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

PWH

PWH
Name:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
Formula:	C14 H16 O4
SMILES:	O=C(OCC=C(/C)C)C=Cc1cc(O)c(O)cc1
InChi:	InChI=1S/C14H16O4/c1-10(2)7-8-18-14(17)6-4-11-3-5-12(15)13(16)9-11/h3-7,9,15-16H,8H2,1-2H3/b6-4+
Definition date:	2014-03-28
Last modified:	2014-11-21
Release date:	2014-11-26
Identifier:	3-methylbut-2-en-1-yl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

3C1

3C1
Name:	4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide
Formula:	C8 H11 N3 O2 S
SMILES:	O=S2(=O)c1cnccc1N(CN2)CC
InChi:	InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-5-9-4-3-7(8)11/h3-5,10H,2,6H2,1H3
Definition date:	2014-07-25
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	4-ethyl-3,4-dihydro-2H-pyrido[4,3-e][1,2,4]thiadiazine 1,1-dioxide

3C2

3C2
Name:	4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide
Formula:	C8 H11 N3 O2 S
SMILES:	O=S2(=O)c1ncccc1N(CN2)CC
InChi:	InChI=1S/C8H11N3O2S/c1-2-11-6-10-14(12,13)8-7(11)4-3-5-9-8/h3-5,10H,2,6H2,1H3
Definition date:	2014-07-25
Last modified:	2014-11-14
Release date:	2014-11-19
Identifier:	4-ethyl-3,4-dihydro-2H-pyrido[3,2-e][1,2,4]thiadiazine 1,1-dioxide

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

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

3SO

3SO
Name:	{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate
Formula:	C19 H19 N2 O6 P
SMILES:	O=P(O)(O)OCc1cnc(c(O)c1C=CC(=O)Cc3c2ccccc2nc3)C
InChi:	InChI=1S/C19H19N2O6P/c1-12-19(23)17(14(10-20-12)11-27-28(24,25)26)7-6-15(22)8-13-9-21-18-5-3-2-4-16(13)18/h2-7,9-10,21,23H,8,11H2,1H3,(H2,24,25,26)/b7-6+
Definition date:	2014-10-20
Last modified:	2014-10-24
Release date:	2014-10-29
Identifier:	{5-hydroxy-4-[(1E)-4-(1H-indol-3-yl)-3-oxobut-1-en-1-yl]-6-methylpyridin-3-yl}methyl dihydrogen phosphate

3H3

3H3
Name:	4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione
Formula:	C26 H35 N O6
SMILES:	O=C1NC(=O)CC(C1)CC(O)CC(=O)C(/C=C(/C2OC(=O)C=CCCC=CC=CC2C)C)C
InChi:	InChI=1S/C26H35NO6/c1-17-10-8-6-4-5-7-9-11-25(32)33-26(17)19(3)12-18(2)22(29)16-21(28)13-20-14-23(30)27-24(31)15-20/h4,6,8-12,17-18,20-21,26,28H,5,7,13-16H2,1-3H3,(H,27,30,31)/b6-4-,10-8+,11-9+,19-12+/t17-,18-,21+,26+/m0/s1
Definition date:	2014-08-19
Last modified:	2014-10-17
Release date:	2014-10-22
Identifier:	4-{(2R,5S,6E)-2-hydroxy-5-methyl-7-[(2R,3S,4E,6Z,10E)-3-methyl-12-oxooxacyclododeca-4,6,10-trien-2-yl]-4-oxooct-6-en-1-yl}piperidine-2,6-dione

RMM

RMM
Name:	(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide
Formula:	C13 H10 N4 O
SMILES:	N#C/C(C(=O)N)=Cc1cccc(c1)c2cnnc2
InChi:	InChI=1S/C13H10N4O/c14-6-11(13(15)18)5-9-2-1-3-10(4-9)12-7-16-17-8-12/h1-5,7-8H,(H2,15,18)(H,16,17)/b11-5+
Definition date:	2013-09-09
Last modified:	2014-10-17
Release date:	2014-10-22
Identifier:	(2E)-2-cyano-3-[3-(1H-pyrazol-4-yl)phenyl]prop-2-enamide

3VH

3VH
Name:	(3aR,5aS,8S,10aS)-1-[(3S,6R,8aS)-1'-[(2S)-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-10-oxidanylidene-2,3,3a,5a,8,10a-hexahydrodipyrrolo[3,2-b:3',1'-f]azepine-8-carboxylic acid
Formula:	C35 H38 Cl N5 O7
SMILES:	O=C(O)C2C=CC1C=CC7C(C(=O)N12)N(C(=O)C4N3C(=O)C6(C=CC3CC4)N(C(=O)C(NC(=O)C)Cc5ccccc5Cl)CCC6)CC7
InChi:	InChI=1S/C35H38ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,10,12-13,16,21,23-24,26-29H,4,9,11,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28-,29-,35+/m0/s1
Definition date:	2013-11-25
Last modified:	2014-10-10
Release date:	2014-10-15
Identifier:	(3aR,5aS,8S,10aS)-1-({(3S,6R,8aS)-1'-[(2S)-2-(acetylamino)-3-(2-chlorophenyl)propanoyl]-5-oxo-1,2,3,8a-tetrahydrospiro[indolizine-6,2'-pyrrolidin]-3-yl}carbonyl)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid (non-preferred name)

2L9

2L9
Name:	(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid
Formula:	C12 H14 N2 O3
SMILES:	O=C(O)C2C=CC1C=CC3C(C(=O)N12)NCC3
InChi:	InChI=1S/C12H14N2O3/c15-11-10-7(5-6-13-10)1-2-8-3-4-9(12(16)17)14(8)11/h1-4,7-10,13H,5-6H2,(H,16,17)/t7-,8-,9-,10-/m0/s1
Definition date:	2013-11-25
Last modified:	2014-10-10
Release date:	2014-10-15
Identifier:	(3aR,5aS,8S,10aS)-10-oxo-1,2,3,3a,5a,8,10,10a-octahydrodipyrrolo[1,2-a:3',2'-e]azepine-8-carboxylic acid

GZ3

GZ3
Name:	(E)-2-METHYL-3-PHOSPHONOACRYLATE
Formula:	C4 H7 O5 P
SMILES:	O=P(O)(O)C=C(C(=O)O)C
InChi:	InChI=1S/C4H7O5P/c1-3(4(5)6)2-10(7,8)9/h2H,1H3,(H,5,6)(H2,7,8,9)/b3-2+
Definition date:	2014-05-16
Last modified:	2014-10-03
Release date:	2014-10-08
Identifier:	(2E)-2-methyl-3-phosphonoprop-2-enoic acid

640

640
Name:	(2E)-4-{N'-[4-(4-tert-Butyl-benzyl)-pyridine-3-carbonyl]-hydrazino}-4-oxo-but-2-enoic acid
Formula:	C21 H23 N3 O4
SMILES:	O=C(c1c(ccnc1)Cc2ccc(cc2)C(C)(C)C)NNC(=O)C=CC(=O)O
InChi:	InChI=1S/C21H23N3O4/c1-21(2,3)16-6-4-14(5-7-16)12-15-10-11-22-13-17(15)20(28)24-23-18(25)8-9-19(26)27/h4-11,13H,12H2,1-3H3,(H,23,25)(H,24,28)(H,26,27)/b9-8+
Definition date:	2014-04-09
Last modified:	2014-10-03
Release date:	2014-10-01
Identifier:	(2E)-4-(2-{[4-(4-tert-butylbenzyl)pyridin-3-yl]carbonyl}hydrazinyl)-4-oxobut-2-enoic acid

39Y

39Y
Name:	(2E,5S)-5-methylhept-2-enoic acid
Formula:	C8 H14 O2
SMILES:	O=C(O)/C=C/CC(CC)C
InChi:	InChI=1S/C8H14O2/c1-3-7(2)5-4-6-8(9)10/h4,6-7H,3,5H2,1-2H3,(H,9,10)/b6-4+/t7-/m0/s1
Definition date:	2014-07-14
Last modified:	2014-10-03
Release date:	2014-10-08
Identifier:	(2E,5S)-5-methylhept-2-enoic acid

DGR

DGR
Name:	(E)-4-(2-Nicotinoylhydrazinyl)-4-oxobut-2-enoic acid
Formula:	C10 H9 N3 O4
SMILES:	O=C(NNC(=O)C=CC(=O)O)c1cccnc1
InChi:	InChI=1S/C10H9N3O4/c14-8(3-4-9(15)16)12-13-10(17)7-2-1-5-11-6-7/h1-6H,(H,12,14)(H,13,17)(H,15,16)/b4-3+
Definition date:	2014-04-09
Last modified:	2014-10-03
Release date:	2014-10-01
Identifier:	(2E)-4-oxo-4-[2-(pyridin-3-ylcarbonyl)hydrazinyl]but-2-enoic acid

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