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PDB Info pages Status search Chemie search: 39822 results BIRD

VLE

VLE
Name:	1-[(6aS)-3-chloro-2-(5-methyl-1H-indazol-4-yl)-5,6,6a,7,9,10-hexahydro-8H-pyrazino[1',2':5,6][1,5]oxazocino[4,3,2-de]quinazolin-8-yl]-2-propen-1-one
Formula:	C25 H25 Cl N6 O2
SMILES:	CCC(=O)N1CCN2[CH](CCOc3c(Cl)c(cc4ncnc2c34)c5c(C)ccc6n[nH]cc56)C1
InChi:	InChI=1S/C25H25ClN6O2/c1-3-20(33)31-7-8-32-15(12-31)6-9-34-24-22-19(27-13-28-25(22)32)10-16(23(24)26)21-14(2)4-5-18-17(21)11-29-30-18/h4-5,10-11,13,15H,3,6-9,12H2,1-2H3,(H,29,30)/t15-/m0/s1
Definition date:	2021-05-27
Last modified:	2022-04-15
Release date:	2022-04-20

ZM1

ZM1
Name:	2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose
Formula:	C8 H16 N O8 P
SMILES:	O=P(O)(O)OCCC(O)C(O)C(C=O)NC(C)=O
InChi:	InChI=1S/C8H16NO8P/c1-5(11)9-6(4-10)8(13)7(12)2-3-17-18(14,15)16/h4,6-8,12-13H,2-3H2,1H3,(H,9,11)(H2,14,15,16)/t6-,7-,8-/m1/s1
Definition date:	2021-05-06
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	2-acetamido-2,5-dideoxy-6-O-phosphono-D-lyxo-hexose

V7K

V7K
Name:	(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid
Formula:	C16 H18 N6 O9 S
SMILES:	N[CH](CCC(=O)N[CH](CSc1ccc(c2nonc12)[N+]([O-])=O)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C16H18N6O9S/c17-7(16(27)28)1-4-11(23)19-8(15(26)18-5-12(24)25)6-32-10-3-2-9(22(29)30)13-14(10)21-31-20-13/h2-3,7-8H,1,4-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7-,8-/m0/s1
Definition date:	2021-04-23
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	(2~{S})-2-azanyl-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-3-[(7-nitro-2,1,3-benzoxadiazol-4-yl)sulfanyl]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

J6L

J6L
Name:	8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one
Formula:	C23 H22 O6
SMILES:	COc1cc(OC)c(cc1OC)C2=COc3c(ccc4OC(C)(C)C=Cc34)C2=O
InChi:	InChI=1S/C23H22O6/c1-23(2)9-8-13-17(29-23)7-6-14-21(24)16(12-28-22(13)14)15-10-19(26-4)20(27-5)11-18(15)25-3/h6-12H,1-5H3
Definition date:	2021-04-15
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)pyrano[2,3-f]chromen-4-one

J79

J79
Name:	(2R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid
Formula:	C11 H20 N O11 P
SMILES:	C[CH](O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH](O)[CH]1NC(C)=O)C(O)=O
InChi:	InChI=1S/C11H20NO11P/c1-4(10(15)16)22-9-7(12-5(2)13)11(17)23-6(8(9)14)3-21-24(18,19)20/h4,6-9,11,14,17H,3H2,1-2H3,(H,12,13)(H,15,16)(H2,18,19,20)/t4-,6-,7-,8-,9-,11-/m1/s1
Definition date:	2021-04-19
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	(2~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-acetamido-2,5-bis(oxidanyl)-6-(phosphonooxymethyl)oxan-4-yl]oxypropanoic acid

J7U

J7U
Name:	chromium-5,10,15,20-tetraphenylporphyrin
Formula:	C44 H28 Cr N4
SMILES:	[Cr]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
InChi:	InChI=1S/C44H28N4.Cr/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
Definition date:	2021-04-21
Last modified:	2022-04-15
Release date:	2022-04-20

J7X

J7X
Name:	Mn-5,10,15,20-Tetraphenylporphyrin
Formula:	C44 H28 Mn N4
SMILES:	[Mn]1N2C3=C(c4ccccc4)C5=NC(=C(c6ccccc6)c7ccc(n17)C(=C8C=CC(=N8)C(=C2C=C3)c9ccccc9)c%10ccccc%10)C=C5
InChi:	InChI=1S/C44H28N4.Mn/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
Definition date:	2021-04-21
Last modified:	2022-04-15
Release date:	2022-04-20

J83

J83
Name:	Co-5,10,15,20-Tetraphenylporphyrin
Formula:	C44 H28 Co N4
SMILES:	[Co]1n2c3ccc2C(=C4C=CC(=N4)C(=C5C=CC(=C(c6ccccc6)C7=NC(=C3c8ccccc8)C=C7)N15)c9ccccc9)c%10ccccc%10
InChi:	InChI=1S/C44H28N4.Co/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
Definition date:	2021-04-22
Last modified:	2022-04-15
Release date:	2022-04-20

JAU

JAU
Name:	5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
Formula:	C28 H36 Cl2 N7 O P
SMILES:	CN1CCN(CC1)C2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](C)(C)=O)n4)cc3Cl
InChi:	InChI=1S/C28H36Cl2N7OP/c1-35-14-16-36(17-15-35)21-10-12-37(13-11-21)25-9-8-20(18-22(25)29)32-28-31-19-23(30)27(34-28)33-24-6-4-5-7-26(24)39(2,3)38/h4-9,18-19,21H,10-17H2,1-3H3,(H2,31,32,33,34)
Definition date:	2021-05-09
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	5-chloranyl-~{N}2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-~{N}4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine

0I3

0I3
Name:	Andilesin C
Formula:	C25 H32 O5
SMILES:	CC1(C)OC(=O)C=C[C]2(C)[CH]1CC[C]34C[C]5(C)C[CH]6C(=O)OC[C]36[C](C)(C[CH]24)C5=O
InChi:	InChI=1S/C25H32O5/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(26)30-20/h7-8,14-16H,6,9-13H2,1-5H3/t14-,15+,16+,21-,22+,23+,24+,25-/m1/s1
Definition date:	2021-06-09
Last modified:	2022-04-15
Release date:	2022-04-20

0IP

0IP
Name:	Terretonin C
Formula:	C24 H30 O7
SMILES:	C[CH]1OC(=O)[CH]2[C](C)(C(=C)C[C]3(O)[C]4(C)CCC(=O)C(C)(C)C4=C(O)C(=O)[C]23C)C1=O
InChi:	InChI=1S/C24H30O7/c1-11-10-24(30)21(5)9-8-13(25)20(3,4)15(21)14(26)18(28)23(24,7)16-19(29)31-12(2)17(27)22(11,16)6/h12,16,26,30H,1,8-10H2,2-7H3/t12-,16-,21+,22+,23-,24+/m0/s1
Definition date:	2021-06-09
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	(2~{S},4~{a}~{S},4~{b}~{R},10~{a}~{R},10~{b}~{R},12~{a}~{S})-2,4~{b},7,7,10~{a},12~{a}-hexamethyl-12-methylidene-6,10~{b}-bis(oxidanyl)-4~{a},9,10,11-tetrahydronaphtho[1,2-h]isochromene-1,4,5,8-tetrone

ECI

ECI
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-2-[[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acid
Formula:	C20 H26 N10 O12 P2 S2
SMILES:	NC1=Nc2c(ncn2C2OC(CO)C(OP(=O)(S)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3OP(=O)(O)S)C2O)C(=O)N1
InChi:	InChI=1S/C20H26N10O12P2S2/c21-14-8-15(24-3-23-14)29(4-25-8)18-11(33)13(41-43(35,36)45)7(40-18)2-38-44(37,46)42-12-6(1-31)39-19(10(12)32)30-5-26-9-16(30)27-20(22)28-17(9)34/h3-7,10-13,18-19,31-33H,1-2H2,(H,37,46)(H2,21,23,24)(H2,35,36,45)(H3,22,27,28,34)/t6-,7-,10-,11-,12-,13-,18-,19-,44+/m1/s1
Definition date:	2021-12-06
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	O-[(2R,3S,4R,5R)-2-({[(S)-{[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}(sulfanyl)phosphoryl]oxy}methyl)-5-(6-amino-9H-purin-9-yl)-4-hydroxyoxolan-3-yl] dihydrogen (R)-phosphorothioate (non-preferred name)

I6W

I6W
Name:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate
Formula:	C14 H12 N2 O3
SMILES:	O=C(OCC)c1cnc(cc1)c1ncc(C=O)cc1
InChi:	InChI=1S/C14H12N2O3/c1-2-19-14(18)11-4-6-13(16-8-11)12-5-3-10(9-17)7-15-12/h3-9H,2H2,1H3
Definition date:	2022-01-20
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	ethyl 5'-formyl[2,2'-bipyridine]-5-carboxylate

I77

I77
Name:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide
Formula:	C12 H11 N5 O2
SMILES:	NC(=O)c1cnc(cc1)c1ccc(cn1)C(=O)NN
InChi:	InChI=1S/C12H11N5O2/c13-11(18)7-1-3-9(15-5-7)10-4-2-8(6-16-10)12(19)17-14/h1-6H,14H2,(H2,13,18)(H,17,19)
Definition date:	2022-01-20
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	5'-(hydrazinecarbonyl)[2,2'-bipyridine]-5-carboxamide

I7E

I7E
Name:	tert-butylbenzene
Formula:	C10 H14
SMILES:	CC(C)(C)c1ccccc1
InChi:	InChI=1S/C10H14/c1-10(2,3)9-7-5-4-6-8-9/h4-8H,1-3H3
Definition date:	2022-01-20
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	tert-butylbenzene

K71

K71
Name:	3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid
Formula:	C9 H16 O8
SMILES:	COC1CC(O)(C(O)=O)OC(C1O)C(CO)O
InChi:	InChI=1S/C9H16O8/c1-16-5-2-9(15,8(13)14)17-7(6(5)12)4(11)3-10/h4-7,10-12,15H,2-3H2,1H3,(H,13,14)/t4-,5-,6-,7-,9-/m1/s1
Definition date:	2018-11-05
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	3-deoxy-4-O-methyl-alpha-D-manno-oct-2-ulopyranosonic acid

MQP

MQP
Name:	[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron
Formula:	C44 H28 Fe N4
SMILES:	c1c(cccc1)C3=C2N5C(C=C2)=C(C%11=N7C(=C(c9n6c(C(=C4N(=C3C=C4)[Fe]567)c8ccccc8)cc9)c%10ccccc%10)C=C%11)c%12ccccc%12
InChi:	InChI=1S/C44H28N4.Fe/c1-5-13-29(14-6-1)41-33-21-23-35(45-33)42(30-15-7-2-8-16-30)37-25-27-39(47-37)44(32-19-11-4-12-20-32)40-28-26-38(48-40)43(31-17-9-3-10-18-31)36-24-22-34(41)46-36
Synonyms:	Fe-5,10,15,20-Tetraphenylporphyrin
Definition date:	2018-03-01
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	[5,10,15,20-tetraphenylporphyrinato(2-)-kappa~4~N~21~,N~22~,N~23~,N~24~]iron

0BJ

0BJ
Name:	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate
Formula:	C16 H14 O6
SMILES:	COC(=O)c1cc(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:	InChI=1S/C16H14O6/c1-8-6-9(16(21)22-2)13(12(19)7-8)15(20)14-10(17)4-3-5-11(14)18/h3-7,17-19H,1-2H3
Definition date:	2021-06-08
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3-oxidanyl-benzoate

0CC

0CC
Name:	Andiconin D
Formula:	C25 H30 O4
SMILES:	CC1(C)[CH]2CC[C]34C[C]5(C)C=C6C(=O)OC[C]36[C](C)(C[CH]4[C]2(C)C=CC1=O)C5=O
InChi:	InChI=1S/C25H30O4/c1-20(2)15-6-9-24-12-21(3)10-14-18(27)29-13-25(14,24)23(5,19(21)28)11-16(24)22(15,4)8-7-17(20)26/h7-8,10,15-16H,6,9,11-13H2,1-5H3/t15-,16-,21+,22-,23-,24-,25+/m0/s1
Definition date:	2021-06-08
Last modified:	2022-04-15
Release date:	2022-04-20

0ER

0ER
Name:	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate
Formula:	C16 H14 O7
SMILES:	COC(=O)c1c(O)c(C)cc(O)c1C(=O)c2c(O)cccc2O
InChi:	InChI=1S/C16H14O7/c1-7-6-10(19)12(13(14(7)20)16(22)23-2)15(21)11-8(17)4-3-5-9(11)18/h3-6,17-20H,1-2H3
Definition date:	2021-06-09
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	methyl 2-[2,6-bis(oxidanyl)phenyl]carbonyl-5-methyl-3,6-bis(oxidanyl)benzoate

85R

85R
Name:	[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
Formula:	C41 H79 O13 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O)[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCCCCCCCCCCCC
InChi:	InChI=1S/C41H79O13P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)51-31-33(32-52-55(49,50)54-41-39(47)37(45)36(44)38(46)40(41)48)53-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36-41,44-48H,3-32H2,1-2H3,(H,49,50)/t33-,36-,37-,38+,39+,40+,41-/m1/s1
Definition date:	2022-03-02
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	[(2~{R})-2-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate

8QY

8QY
Name:	N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea
Formula:	C19 H27 N3 O2 S
SMILES:	Oc1ccc(cc1)CC(CNC(=O)NC(C)Cc1ccsc1)N(C)C
InChi:	InChI=1S/C19H27N3O2S/c1-14(10-16-8-9-25-13-16)21-19(24)20-12-17(22(2)3)11-15-4-6-18(23)7-5-15/h4-9,13-14,17,23H,10-12H2,1-3H3,(H2,20,21,24)/t14-,17-/m0/s1
Definition date:	2021-09-27
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-N'-[(2S)-1-(thiophen-3-yl)propan-2-yl]urea

8RI

8RI
Name:	(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide
Formula:	C24 H26 N2 O2
SMILES:	Oc1ccc(CC(CNC(=O)/C=C/c2cccc3ccccc32)N(C)C)cc1
InChi:	InChI=1S/C24H26N2O2/c1-26(2)21(16-18-10-13-22(27)14-11-18)17-25-24(28)15-12-20-8-5-7-19-6-3-4-9-23(19)20/h3-15,21,27H,16-17H2,1-2H3,(H,25,28)/b15-12+/t21-/m0/s1
Definition date:	2021-09-29
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	(2E)-N-[(2S)-2-(dimethylamino)-3-(4-hydroxyphenyl)propyl]-3-(naphthalen-1-yl)prop-2-enamide

RLK

RLK
Name:	2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
Formula:	C19 H27 Br N6 O4 S
SMILES:	CN(C)CCC[S](=O)(=O)N1CCN(CC1)c2ccc(Br)c(NC(=O)c3coc(N)n3)c2
InChi:	InChI=1S/C19H27BrN6O4S/c1-24(2)6-3-11-31(28,29)26-9-7-25(8-10-26)14-4-5-15(20)16(12-14)22-18(27)17-13-30-19(21)23-17/h4-5,12-13H,3,6-11H2,1-2H3,(H2,21,23)(H,22,27)
Definition date:	2020-10-06
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	2-azanyl-~{N}-[2-bromanyl-5-[4-[3-(dimethylamino)propylsulfonyl]piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

RMK

RMK
Name:	~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide
Formula:	C27 H34 N6 O2
SMILES:	CC(C)n1nccc1C(=O)N[CH](C(C2CC2)C3CC3)C(=O)Nc4ccc(cc4)c5c(C)[nH]nc5C
InChi:	InChI=1S/C27H34N6O2/c1-15(2)33-22(13-14-28-33)26(34)30-25(24(19-5-6-19)20-7-8-20)27(35)29-21-11-9-18(10-12-21)23-16(3)31-32-17(23)4/h9-15,19-20,24-25H,5-8H2,1-4H3,(H,29,35)(H,30,34)(H,31,32)/t25-/m0/s1
Definition date:	2020-10-09
Last modified:	2022-04-15
Release date:	2022-04-20
Identifier:	~{N}-[(2~{S})-1,1-dicyclopropyl-3-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)phenyl]amino]-3-oxidanylidene-propan-2-yl]-2-propan-2-yl-pyrazole-3-carboxamide

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