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XQA

XQA
Name:	UDP-di-N-acetyl-alpha-bacillosamine
Formula:	C19 H30 N4 O16 P2
SMILES:	O=C(NC3C(C)OC(OP(O)(=O)OP(OCC1OC(C(C1O)O)N2C(=O)NC(C=C2)=O)(=O)O)C(C3O)NC(C)=O)C
InChi:	InChI=1S/C19H30N4O16P2/c1-7-12(20-8(2)24)15(28)13(21-9(3)25)18(36-7)38-41(33,34)39-40(31,32)35-6-10-14(27)16(29)17(37-10)23-5-4-11(26)22-19(23)30/h4-5,7,10,12-18,27-29H,6H2,1-3H3,(H,20,24)(H,21,25)(H,31,32)(H,33,34)(H,22,26,30)/t7-,10-,12-,13-,14-,15+,16-,17-,18-/m1/s1
Definition date:	2020-12-31
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(2R,3R,4S,5S,6R)-3,5-bis(acetylamino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

XQD

XQD
Name:	[(2~{R},3~{R},4~{S},5~{S},6~{R})-3-acetamido-5-[[(1~{S})-1-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-1-oxidanyl-ethyl]amino]-6-methyl-4-oxidanyl-oxan-2-yl] [[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] hydrogen phosphate
Formula:	C40 H66 N11 O32 P5 S
SMILES:	N6(C5C(C(C(COP(OP(OC4OC(C(NC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(O)(=O)OP(O)(=O)OCC1C(C(O)C(O1)n2c3c(nc2)c(N)ncn3)OP(O)(=O)O)(C)O)C(O)C4NC(C)=O)C)(O)=O)(O)=O)O5)O)O)C(NC(C=C6)=O)=O
InChi:	InChI=1S/C40H66N11O32P5S/c1-17-23(27(56)24(47-18(2)52)37(77-17)81-88(72,73)83-86(68,69)74-12-19-26(55)28(57)35(78-19)50-10-7-22(54)48-38(50)61)49-40(5,62)89-11-9-42-21(53)6-8-43-34(60)31(59)39(3,4)14-76-87(70,71)82-85(66,67)75-13-20-30(80-84(63,64)65)29(58)36(79-20)51-16-46-25-32(41)44-15-45-33(25)51/h7,10,15-17,19-20,23-24,26-31,35-37,49,55-59,62H,6,8-9,11-14H2,1-5H3,(H,42,53)(H,43,60)(H,47,52)(H,66,67)(H,68,69)(H,70,71)(H,72,73)(H2,41,44,45)(H,48,54,61)(H2,63,64,65)/t17-,19-,20-,23-,24-,26-,27+,28-,29-,30-,31+,35-,36-,37-,40+/m1/s1
Definition date:	2020-12-31
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(2R,3R,4S,5S,6R)-3-(acetylamino)-5-({(3R,5S,9R,19S)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9,19-tetrahydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-18-thia-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaicosan-19-yl}amino)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)

RUE

RUE
Name:	3-[[(3-Carboxyphenyl)methyl-[2-(hydroxyamino)-2-oxoethyl]amino]methyl]benzoic acid
Formula:	C18 H18 N2 O6
SMILES:	ONC(=O)CN(Cc1cccc(c1)C(O)=O)Cc2cccc(c2)C(O)=O
InChi:	InChI=1S/C18H18N2O6/c21-16(19-26)11-20(9-12-3-1-5-14(7-12)17(22)23)10-13-4-2-6-15(8-13)18(24)25/h1-8,26H,9-11H2,(H,19,21)(H,22,23)(H,24,25)
Synonyms:	3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid
Definition date:	2020-10-20
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	3-[[(3-carboxyphenyl)methyl-[2-(oxidanylamino)-2-oxidanylidene-ethyl]amino]methyl]benzoic acid

T3W

T3W
Name:	2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one
Formula:	C12 H8 I N3 O
SMILES:	Ic1ccc(cc1)c2cn3C(=O)N=CCc3n2
InChi:	InChI=1S/C12H8IN3O/c13-9-3-1-8(2-4-9)10-7-16-11(15-10)5-6-14-12(16)17/h1-4,6-7H,5H2
Definition date:	2020-12-14
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one

ONG

ONG
Name:	{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone
Formula:	C23 H19 N O4 S
SMILES:	c54CN(C(c1cc(c(cc1)O)Sc2cc3c(cc2)OCCO3)=O)Cc4cccc5
InChi:	InChI=1S/C23H19NO4S/c25-19-7-5-15(23(26)24-13-16-3-1-2-4-17(16)14-24)11-22(19)29-18-6-8-20-21(12-18)28-10-9-27-20/h1-8,11-12,25H,9-10,13-14H2
Definition date:	2019-07-01
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]-4-hydroxyphenyl}(1,3-dihydro-2H-isoindol-2-yl)methanone

ONJ

ONJ
Name:	(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone
Formula:	C23 H21 N O2 S
SMILES:	c1(cc(c(cc1)O)Sc2cc(c(cc2)C)C)C(N3Cc4c(C3)cccc4)=O
InChi:	InChI=1S/C23H21NO2S/c1-15-7-9-20(11-16(15)2)27-22-12-17(8-10-21(22)25)23(26)24-13-18-5-3-4-6-19(18)14-24/h3-12,25H,13-14H2,1-2H3
Definition date:	2019-07-01
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1,3-dihydro-2H-isoindol-2-yl){3-[(3,4-dimethylphenyl)sulfanyl]-4-hydroxyphenyl}methanone

T4N

T4N
Name:	~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide
Formula:	C13 H16 N2 O3 S
SMILES:	COc1ccc(NC(=O)C[CH]2SCCNC2=O)cc1
InChi:	InChI=1S/C13H16N2O3S/c1-18-10-4-2-9(3-5-10)15-12(16)8-11-13(17)14-6-7-19-11/h2-5,11H,6-8H2,1H3,(H,14,17)(H,15,16)/t11-/m0/s1
Definition date:	2020-12-14
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-(4-methoxyphenyl)-2-[(2~{S})-3-oxidanylidenethiomorpholin-2-yl]ethanamide

RXH

RXH
Name:	Naproxen Methyl Ester
Formula:	C15 H16 O3
SMILES:	COC(=O)[CH](C)c1ccc2cc(OC)ccc2c1
InChi:	InChI=1S/C15H16O3/c1-10(15(16)18-3)11-4-5-13-9-14(17-2)7-6-12(13)8-11/h4-10H,1-3H3/t10-/m0/s1
Synonyms:	Methyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate
Definition date:	2020-10-29
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	methyl (2~{S})-2-(6-methoxynaphthalen-2-yl)propanoate

XEY

XEY
Name:	2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
Formula:	C23 H13 Cl2 N3 O
SMILES:	c1(cc(cc(c1)C4=CC(c2ccccc2C#N)=CN(c3cccnc3)C4=O)Cl)Cl
InChi:	InChI=1S/C23H13Cl2N3O/c24-18-8-16(9-19(25)11-18)22-10-17(21-6-2-1-4-15(21)12-26)14-28(23(22)29)20-5-3-7-27-13-20/h1-11,13-14H
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[3-(3,5-dichlorophenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile

XF1

XF1
Name:	2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile
Formula:	C26 H20 Cl N3 O2
SMILES:	C2=C(c1c(C#N)cccc1)C=C(C(=O)N2c3cccnc3)c4cc(cc(OCCC)c4)Cl
InChi:	InChI=1S/C26H20ClN3O2/c1-2-10-32-23-12-19(11-21(27)14-23)25-13-20(24-8-4-3-6-18(24)15-28)17-30(26(25)31)22-7-5-9-29-16-22/h3-9,11-14,16-17H,2,10H2,1H3
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[3-(3-chloro-5-propoxyphenyl)-2-oxo[2H-[1,3'-bipyridine]]-5-yl]benzonitrile

XF4

XF4
Name:	(5S)-5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(3H,5H)-dione
Formula:	C27 H19 Cl N4 O4
SMILES:	C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4)Cl)C=5C(=O)NC(NC=5)=O)=O
InChi:	InChI=1S/C27H19ClN4O4/c28-20-9-18(10-22(12-20)36-16-17-5-2-1-3-6-17)23-11-19(24-14-30-27(35)31-25(24)33)15-32(26(23)34)21-7-4-8-29-13-21/h1-15H,16H2,(H2,30,31,33,35)
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-{3-[3-(benzyloxy)-5-chlorophenyl]-2-oxo[2H-[1,3'-bipyridine]]-5-yl}pyrimidine-2,4(1H,3H)-dione

YD1

YD1
Name:	6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione
Formula:	C15 H14 Cl2 N4 O3
SMILES:	Clc1ccc(cc1Cl)N2CCN(CC2)C(=O)C3=CC(=O)NC(=O)N3
InChi:	InChI=1S/C15H14Cl2N4O3/c16-10-2-1-9(7-11(10)17)20-3-5-21(6-4-20)14(23)12-8-13(22)19-15(24)18-12/h1-2,7-8H,3-6H2,(H2,18,19,22,24)
Definition date:	2021-02-22
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	6-[4-(3,4-dichlorophenyl)piperazin-1-yl]carbonyl-1~{H}-pyrimidine-2,4-dione

XF7

XF7
Name:	(5S)-5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(3H,5H)-dione
Formula:	C27 H18 Cl2 N4 O4
SMILES:	C2(N(c1cnccc1)C=C(C=C2c3cc(cc(c3)OCc4ccccc4Cl)Cl)C=5C(=O)NC(=O)NC=5)=O
InChi:	InChI=1S/C27H18Cl2N4O4/c28-19-8-17(9-21(11-19)37-15-16-4-1-2-6-24(16)29)22-10-18(23-13-31-27(36)32-25(23)34)14-33(26(22)35)20-5-3-7-30-12-20/h1-14H,15H2,(H2,31,32,34,36)
Definition date:	2020-12-15
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-(3-{3-chloro-5-[(2-chlorophenyl)methoxy]phenyl}-2-oxo[2H-[1,3'-bipyridine]]-5-yl)pyrimidine-2,4(1H,3H)-dione

TBK

TBK
Name:	~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
Formula:	C32 H42 N6 O5 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnc5ccccn45)cc3
InChi:	InChI=1S/C32H42N6O5S/c1-44(42,43)37-18-7-10-26(22-37)35-31(40)27(17-14-23-8-3-2-4-9-23)36-30(39)25-15-12-24(13-16-25)20-34-32(41)28-21-33-29-11-5-6-19-38(28)29/h5-6,11-13,15-16,19,21,23,26-27H,2-4,7-10,14,17-18,20,22H2,1H3,(H,34,41)(H,35,40)(H,36,39)/t26-,27-/m0/s1
Definition date:	2020-12-20
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

TJW

TJW
Name:	5-amino-N-(4-(((2S)-4-cyclohexyl-1-((1-(methylsulfonyl)piperidin-3-yl)amino)-1-oxobutan-2-yl)carbamoyl)benzyl)-1-phenyl-1H-pyrazole-4-carboxamide
Formula:	C34 H45 N7 O5 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
InChi:	InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30-/m0/s1
Synonyms:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{S})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

TJZ

TJZ
Name:	~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide
Formula:	C35 H44 N8 O4 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNc4ncnc5n(ncc45)c6ccccc6)cc3
InChi:	InChI=1S/C35H44N8O4S/c1-48(46,47)42-20-8-11-28(23-42)40-35(45)31(19-16-25-9-4-2-5-10-25)41-34(44)27-17-14-26(15-18-27)21-36-32-30-22-39-43(33(30)38-24-37-32)29-12-6-3-7-13-29/h3,6-7,12-15,17-18,22,24-25,28,31H,2,4-5,8-11,16,19-21,23H2,1H3,(H,40,45)(H,41,44)(H,36,37,38)/t28-,31+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]-4-[[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzamide

TK5

TK5
Name:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide
Formula:	C34 H45 N7 O5 S
SMILES:	C[S](=O)(=O)N1CCC[CH](C1)NC(=O)[CH](CCC2CCCCC2)NC(=O)c3ccc(CNC(=O)c4cnn(c4N)c5ccccc5)cc3
InChi:	InChI=1S/C34H45N7O5S/c1-47(45,46)40-20-8-11-27(23-40)38-34(44)30(19-16-24-9-4-2-5-10-24)39-32(42)26-17-14-25(15-18-26)21-36-33(43)29-22-37-41(31(29)35)28-12-6-3-7-13-28/h3,6-7,12-15,17-18,22,24,27,30H,2,4-5,8-11,16,19-21,23,35H2,1H3,(H,36,43)(H,38,44)(H,39,42)/t27-,30+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-phenyl-pyrazole-4-carboxamide

TKB

TKB
Name:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide
Formula:	C29 H43 N7 O5 S
SMILES:	Cn1ncc(C(=O)NCc2ccc(cc2)C(=O)N[CH](CCC3CCCCC3)C(=O)N[CH]4CCCN(C4)[S](C)(=O)=O)c1N
InChi:	InChI=1S/C29H43N7O5S/c1-35-26(30)24(18-32-35)28(38)31-17-21-10-13-22(14-11-21)27(37)34-25(15-12-20-7-4-3-5-8-20)29(39)33-23-9-6-16-36(19-23)42(2,40)41/h10-11,13-14,18,20,23,25H,3-9,12,15-17,19,30H2,1-2H3,(H,31,38)(H,33,39)(H,34,37)/t23-,25+/m1/s1
Definition date:	2020-12-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	5-azanyl-~{N}-[[4-[[(2~{S})-4-cyclohexyl-1-[[(3~{R})-1-methylsulfonylpiperidin-3-yl]amino]-1-oxidanylidene-butan-2-yl]carbamoyl]phenyl]methyl]-1-methyl-pyrazole-4-carboxamide

PJT

PJT
Name:	(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one
Formula:	C20 H21 N3 O3 S
SMILES:	Cc1sc2N=C3N(CC[C]3(O)C(=O)c2c1)c4ccc(cc4)N5CCOCC5
InChi:	InChI=1S/C20H21N3O3S/c1-13-12-16-17(24)20(25)6-7-23(19(20)21-18(16)27-13)15-4-2-14(3-5-15)22-8-10-26-11-9-22/h2-5,12,25H,6-11H2,1H3/t20-/m1/s1
Definition date:	2020-04-23
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(9~{S})-5-methyl-12-(4-morpholin-4-ylphenyl)-9-oxidanyl-4-thia-2,12-diazatricyclo[7.3.0.0^{3,7}]dodeca-1,3(7),5-trien-8-one

EZO

EZO
Name:	2-[(E)-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid
Formula:	C18 H14 Cl N3 O2 S
SMILES:	CN(N=Cc1ccccc1C(O)=O)c2scc(n2)c3ccccc3Cl
InChi:	InChI=1S/C18H14ClN3O2S/c1-22(20-10-12-6-2-3-7-13(12)17(23)24)18-21-16(11-25-18)14-8-4-5-9-15(14)19/h2-11H,1H3,(H,23,24)/b20-10+
Definition date:	2020-02-27
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	2-[(~{E})-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-methyl-hydrazinylidene]methyl]benzoic acid

F4X

F4X
Name:	8-[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid
Formula:	C32 H42 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)CCCCCCCC(O)=O
InChi:	InChI=1S/C32H41NO8/c1-32(2)23-10-7-8-11-24(23)33(19-9-5-3-4-6-12-27(35)36)26(32)18-15-21-13-16-22(17-14-21)40-31-30(39)29(38)28(37)25(20-34)41-31/h7-8,10-11,13-18,25,28-31,34,37-39H,3-6,9,12,19-20H2,1-2H3/p+1/b18-15+/t25-,28+,29+,30-,31-/m1/s1
Definition date:	2020-03-31
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	8-[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]octanoic acid

F6L

F6L
Name:	4-[[2-[(E)-2-[4-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-2H-indol-1-yl]methyl]benzoic acid
Formula:	C32 H34 N O8
SMILES:	CC1(C)c2ccccc2[N+](=C1C=Cc3ccc(O[CH]4O[CH](CO)[CH](O)[CH](O)[CH]4O)cc3)Cc5ccc(cc5)C(O)=O
InChi:	InChI=1S/C32H33NO8/c1-32(2)23-5-3-4-6-24(23)33(17-20-7-12-21(13-8-20)30(38)39)26(32)16-11-19-9-14-22(15-10-19)40-31-29(37)28(36)27(35)25(18-34)41-31/h3-16,25,27-29,31,34-37H,17-18H2,1-2H3/p+1/b16-11+/t25-,27+,28+,29-,31-/m1/s1
Definition date:	2020-04-02
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	4-[[2-[(~{E})-2-[4-[(2~{S},3~{R},4~{S},5~{R},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxyphenyl]ethenyl]-3,3-dimethyl-indol-1-ium-1-yl]methyl]benzoic acid

FH0

FH0
Name:	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine
Formula:	C26 H28 N8 O
SMILES:	CN1CCN(CC1)c2ccc(Nc3nccc(n3)c4c5COCCn5nc4c6cccnc6)cc2
InChi:	InChI=1S/C26H28N8O/c1-32-11-13-33(14-12-32)21-6-4-20(5-7-21)29-26-28-10-8-22(30-26)24-23-18-35-16-15-34(23)31-25(24)19-3-2-9-27-17-19/h2-10,17H,11-16,18H2,1H3,(H,28,29,30)
Definition date:	2020-05-13
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	~{N}-[4-(4-methylpiperazin-1-yl)phenyl]-4-(2-pyridin-3-yl-6,7-dihydro-4~{H}-pyrazolo[5,1-c][1,4]oxazin-3-yl)pyrimidin-2-amine

G3C

G3C
Name:	(1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol
Formula:	C16 H16 Cl N O3
SMILES:	Oc1ccc(cc1)[CH]2CNCCc3c(Cl)c(O)c(O)cc23
InChi:	InChI=1S/C16H16ClNO3/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21/h1-4,7,13,18-21H,5-6,8H2/t13-/m1/s1
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1~{R})-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1~{H}-3-benzazepine-7,8-diol

G3O

G3O
Name:	(1R,3S)-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1H-isochromene-5,6-diol
Formula:	C20 H27 N O3
SMILES:	NC[CH]1O[CH](Cc2c(O)c(O)ccc12)C34CC5CC(CC(C5)C3)C4
InChi:	InChI=1S/C20H27NO3/c21-10-17-14-1-2-16(22)19(23)15(14)6-18(24-17)20-7-11-3-12(8-20)5-13(4-11)9-20/h1-2,11-13,17-18,22-23H,3-10,21H2/t11-,12+,13-,17-,18-,20-/m0/s1
Definition date:	2020-07-21
Last modified:	2021-02-26
Release date:	2021-03-03
Identifier:	(1~{R},3~{S})-3-(1-adamantyl)-1-(aminomethyl)-3,4-dihydro-1~{H}-isochromene-5,6-diol

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