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PDB Info pages Status search Chemie search: 36426 results BIRD

835

835
Name:	(3S)-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione
Formula:	C14 H14 N4 O3
SMILES:	CC1=Nc2cccc(N)c2C(=O)N1[CH]3CCC(=O)NC3=O
InChi:	InChI=1S/C14H14N4O3/c1-7-16-9-4-2-3-8(15)12(9)14(21)18(7)10-5-6-11(19)17-13(10)20/h2-4,10H,5-6,15H2,1H3,(H,17,19,20)/t10-/m0/s1
Synonyms:	(3S)-3-(5-amino-2-methyl-4-oxoquinazolin-3-yl)piperidine-2,6-dione
Definition date:	2021-09-29
Last modified:	2022-08-22
Release date:	2022-03-16
Identifier:	(3~{S})-3-(5-azanyl-2-methyl-4-oxidanylidene-quinazolin-3-yl)piperidine-2,6-dione

84I

84I
Name:	methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate
Formula:	C16 H16 Cl N O4 S2
SMILES:	COC(=O)c1cc(c(SCCc2ccccc2)cc1Cl)[S](N)(=O)=O
InChi:	InChI=1S/C16H16ClNO4S2/c1-22-16(19)12-9-15(24(18,20)21)14(10-13(12)17)23-8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,18,20,21)
Definition date:	2021-10-01
Last modified:	2022-08-22
Release date:	2022-01-12
Identifier:	methyl 2-chloranyl-4-(2-phenylethylsulfanyl)-5-sulfamoyl-benzoate

84O

84O
Name:	methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate
Formula:	C14 H18 Cl N O4 S2
SMILES:	COC(=O)c1cc(c(Cl)cc1SC2CCCCC2)[S](N)(=O)=O
InChi:	InChI=1S/C14H18ClNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h7-9H,2-6H2,1H3,(H2,16,18,19)
Definition date:	2021-10-01
Last modified:	2022-08-22
Release date:	2022-01-12
Identifier:	methyl 4-chloranyl-2-cyclohexylsulfanyl-5-sulfamoyl-benzoate

84Z

84Z
Name:	methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate
Formula:	C14 H12 Cl N O6 S2
SMILES:	COC(=O)c1cc(c(Cl)cc1[S](=O)(=O)c2ccccc2)[S](N)(=O)=O
InChi:	InChI=1S/C14H12ClNO6S2/c1-22-14(17)10-7-13(24(16,20)21)11(15)8-12(10)23(18,19)9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,20,21)
Definition date:	2021-10-01
Last modified:	2022-08-22
Release date:	2022-01-12
Identifier:	methyl 4-chloranyl-2-(phenylsulfonyl)-5-sulfamoyl-benzoate

85H

85H
Name:	1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole
Formula:	C31 H23 Cl6 N2 O
SMILES:	Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(C[CH](OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
InChi:	InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1/t30-/m0/s1
Definition date:	2021-10-01
Last modified:	2022-08-22
Release date:	2022-08-17
Identifier:	1-[bis(4-chlorophenyl)methyl]-3-[(2~{R})-2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazol-1-ium

85U

85U
Name:	methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Formula:	C30 H36 N10 O7
SMILES:	COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCC=C[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
InChi:	InChI=1S/C30H36N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h4-7,11-15,21,23-24,27,41-43H,2-3,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/b5-4+/t21-,23-,24-,27-/m1/s1
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	methyl 6-[4-[[~{N}-[(~{E})-3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]prop-2-enyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

867

867
Name:	methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate
Formula:	C30 H38 N10 O7
SMILES:	COC(=O)c1cc(O)c2cc(NC(=O)NCCCCNC(=N)NCCC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)ccc2c1
InChi:	InChI=1S/C30H38N10O7/c1-46-28(44)17-11-16-6-7-18(13-19(16)20(41)12-17)39-30(45)35-9-3-2-8-33-29(32)34-10-4-5-21-23(42)24(43)27(47-21)40-15-38-22-25(31)36-14-37-26(22)40/h6-7,11-15,21,23-24,27,41-43H,2-5,8-10H2,1H3,(H2,31,36,37)(H3,32,33,34)(H2,35,39,45)/t21-,23-,24-,27-/m1/s1
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	methyl 6-[4-[[~{N}-[3-[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]propyl]carbamimidoyl]amino]butylcarbamoylamino]-4-oxidanyl-naphthalene-2-carboxylate

JIK

JIK
Name:	1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid
Formula:	C12 H13 N3 O2
SMILES:	OC(=O)c1cnc2n(ncc2c1)C3CCCC3
InChi:	InChI=1S/C12H13N3O2/c16-12(17)9-5-8-7-14-15(11(8)13-6-9)10-3-1-2-4-10/h5-7,10H,1-4H2,(H,16,17)
Definition date:	2022-04-27
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	1-cyclopentylpyrazolo[3,4-b]pyridine-5-carboxylic acid

86E

86E
Name:	4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide
Formula:	C16 H11 Cl2 F N4 O2
SMILES:	Cn1cc(NC(=O)c2[nH]cc(c2)C(=O)c3c(Cl)ccc(Cl)c3F)cn1
InChi:	InChI=1S/C16H11Cl2FN4O2/c1-23-7-9(6-21-23)22-16(25)12-4-8(5-20-12)15(24)13-10(17)2-3-11(18)14(13)19/h2-7,20H,1H3,(H,22,25)
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-[3,6-bis(chloranyl)-2-fluoranyl-phenyl]carbonyl-~{N}-(1-methylpyrazol-4-yl)-1~{H}-pyrrole-2-carboxamide

86H

86H
Name:	6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide
Formula:	C23 H20 Cl2 N6 O3 S
SMILES:	Clc1cccc(c1Cl)[S](=O)(=O)Nc2ccc(cc2)c3cc(C(=O)N[CH]4CCNC4)c5c[nH]nc5n3
InChi:	InChI=1S/C23H20Cl2N6O3S/c24-18-2-1-3-20(21(18)25)35(33,34)31-14-6-4-13(5-7-14)19-10-16(17-12-27-30-22(17)29-19)23(32)28-15-8-9-26-11-15/h1-7,10,12,15,26,31H,8-9,11H2,(H,28,32)(H,27,29,30)/t15-/m1/s1
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	6-[4-[[2,3-bis(chloranyl)phenyl]sulfonylamino]phenyl]-~{N}-[(3~{R})-pyrrolidin-3-yl]-2~{H}-pyrazolo[3,4-b]pyridine-4-carboxamide

86N

86N
Name:	(2S)-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid
Formula:	C15 H17 N6 O10 P
SMILES:	N[CH](CCC(=O)O[P](O)(=O)OCc1oc(n2cnc3c(N)ncnc23)c(O)c1O)C(O)=O
InChi:	InChI=1S/C15H17N6O10P/c16-6(15(25)26)1-2-8(22)31-32(27,28)29-3-7-10(23)11(24)14(30-7)21-5-20-9-12(17)18-4-19-13(9)21/h4-6,23-24H,1-3,16H2,(H,25,26)(H,27,28)(H2,17,18,19)/t6-/m0/s1
Definition date:	2021-10-04
Last modified:	2022-08-22
Release date:	2021-10-27
Identifier:	(2~{S})-5-[[5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)furan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-2-azanyl-5-oxidanylidene-pentanoic acid

JJU

JJU
Name:	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid
Formula:	C18 H12 F3 N3 O2
SMILES:	Cn1cc2c3cc(ccc3n(c4ccc(cc4)C(F)(F)F)c2n1)C(O)=O
InChi:	InChI=1S/C18H12F3N3O2/c1-23-9-14-13-8-10(17(25)26)2-7-15(13)24(16(14)22-23)12-5-3-11(4-6-12)18(19,20)21/h2-9H,1H3,(H,25,26)
Definition date:	2022-04-29
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	2-methyl-4-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]indole-7-carboxylic acid

88C

88C
Name:	1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea
Formula:	C27 H28 Cl N7 O3 S
SMILES:	CCN(CC)[S](=O)(=O)c1cc(Nc2nccc(n2)c3ccnc(c3)c4ccc(NC(=O)NC)cc4)ccc1Cl
InChi:	InChI=1S/C27H28ClN7O3S/c1-4-35(5-2)39(37,38)25-17-21(10-11-22(25)28)32-26-31-15-13-23(34-26)19-12-14-30-24(16-19)18-6-8-20(9-7-18)33-27(36)29-3/h6-17H,4-5H2,1-3H3,(H2,29,33,36)(H,31,32,34)
Definition date:	2021-10-06
Last modified:	2022-08-22
Release date:	2021-12-01
Identifier:	1-[4-[4-[2-[[4-chloranyl-3-(diethylsulfamoyl)phenyl]amino]pyrimidin-4-yl]pyridin-2-yl]phenyl]-3-methyl-urea

88I

88I
Name:	(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one
Formula:	C37 H68 O6
SMILES:	CCCCCCCCCC[CH](O)[CH]1CC[CH](O1)[CH]2CC[CH](O2)[CH](O)CCCCCCCCCCCC[CH]3C[CH](C)OC3=O
InChi:	InChI=1S/C37H68O6/c1-3-4-5-6-7-13-16-19-22-31(38)33-24-26-35(42-33)36-27-25-34(43-36)32(39)23-20-17-14-11-9-8-10-12-15-18-21-30-28-29(2)41-37(30)40/h29-36,38-39H,3-28H2,1-2H3/t29-,30-,31+,32+,33+,34+,35+,36+/m0/s1
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-04-06
Identifier:	(3~{S},5~{S})-5-methyl-3-[(13~{R})-13-oxidanyl-13-[(2~{R},5~{R})-5-[(2~{R},5~{R})-5-[(1~{R})-1-oxidanylundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]oxolan-2-one

88T

88T
Name:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione
Formula:	C22 H32 N6 O9
SMILES:	O=C1C[N]2CC[N](CC[N]3CC[N](CC2)CC(=O)OOC(C3)=NCCN4C(=O)CCC4=O)CC(=O)OO1
InChi:	InChI=1S/C22H32N6O9/c29-18-1-2-19(30)28(18)4-3-23-17-13-24-5-7-25(14-20(31)35-34-17)9-11-27-12-10-26(8-6-24)15-21(32)36-37-22(33)16-27/h1-16H2/b23-17-
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-08-24
Identifier:	(1~{R},4~{R},11~{S},14~{S},19~{Z})-19-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethylimino]-7,8,17,18-tetraoxa-1,4,11,14-tetrazatricyclo[12.6.2.2^{4,11}]tetracosane-6,9,16-trione

JLL

JLL
Name:	(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(5Z,10Z,14Z,19Z)-15-[[[(2R)-2-[5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid
Formula:	C48 H60 N12 O12 S4
SMILES:	O[S](=O)(=O)C[CH](NC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]12)C(=O)NCC3=C4C=CC(=N4)C=C5NC(=C(CNC(=O)[CH](C[S](O)(=O)=O)NC(=O)CCCC[CH]6SC[CH]7NC(=O)N[CH]67)C8=NC(=C[CH]9N[CH]3C=C9)C=C8)C=C5
InChi:	InChI=1S/C48H60N12O12S4/c61-41(7-3-1-5-39-43-35(21-73-39)57-47(65)59-43)55-37(23-75(67,68)69)45(63)49-19-29-31-13-9-25(51-31)17-27-11-15-33(53-27)30(34-16-12-28(54-34)18-26-10-14-32(29)52-26)20-50-46(64)38(24-76(70,71)72)56-42(62)8-4-2-6-40-44-36(22-74-40)58-48(66)60-44/h9-18,25,31,35-40,43-44,51,54H,1-8,19-24H2,(H,49,63)(H,50,64)(H,55,61)(H,56,62)(H2,57,59,65)(H2,58,60,66)(H,67,68,69)(H,70,71,72)/b27-17-,28-18-,32-29-,34-30-/t25-,31+,35+,36+,37+,38+,39+,40+,43+,44+/m1/s1
Synonyms:	Iron-Porphyrin
Definition date:	2022-05-05
Last modified:	2022-08-22
Release date:	2022-07-13
Identifier:	(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-[[(1~{R},4~{S},5~{Z},10~{Z},14~{Z},19~{Z})-15-[[[(2~{R})-2-[5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-3-sulfo-propanoyl]amino]methyl]-1,4,21,23-tetrahydroporphyrin-5-yl]methylamino]-3-oxidanylidene-propane-1-sulfonic acid

89H

89H
Name:	6-(cyclopropylmethoxy)phthalazine-1,4-dione
Formula:	C12 H10 N2 O3
SMILES:	O=C1N=NC(=O)c2cc(OCC3CC3)ccc12
InChi:	InChI=1S/C12H10N2O3/c15-11-9-4-3-8(17-6-7-1-2-7)5-10(9)12(16)14-13-11/h3-5,7H,1-2,6H2
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-(cyclopropylmethoxy)phthalazine-1,4-dione

89Q

89Q
Name:	4-(cyclopropylmethoxy)benzamide
Formula:	C11 H13 N O2
SMILES:	NC(=O)c1ccc(OCC2CC2)cc1
InChi:	InChI=1S/C11H13NO2/c12-11(13)9-3-5-10(6-4-9)14-7-8-1-2-8/h3-6,8H,1-2,7H2,(H2,12,13)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(cyclopropylmethoxy)benzamide

89Z

89Z
Name:	6-(cyclopentylmethoxy)phthalazine-1,4-dione
Formula:	C14 H14 N2 O3
SMILES:	O=C1N=NC(=O)c2cc(OCC3CCCC3)ccc12
InChi:	InChI=1S/C14H14N2O3/c17-13-11-6-5-10(7-12(11)14(18)16-15-13)19-8-9-3-1-2-4-9/h5-7,9H,1-4,8H2
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-(cyclopentylmethoxy)phthalazine-1,4-dione

8A8

8A8
Name:	6-(cyclohexylmethoxy)phthalazine-1,4-dione
Formula:	C15 H16 N2 O3
SMILES:	O=C1N=NC(=O)c2cc(OCC3CCCCC3)ccc12
InChi:	InChI=1S/C15H16N2O3/c18-14-12-7-6-11(8-13(12)15(19)17-16-14)20-9-10-4-2-1-3-5-10/h6-8,10H,1-5,9H2
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-(cyclohexylmethoxy)phthalazine-1,4-dione

8AE

8AE
Name:	4-(cyclobutylmethoxy)benzamide
Formula:	C12 H15 N O2
SMILES:	NC(=O)c1ccc(OCC2CCC2)cc1
InChi:	InChI=1S/C12H15NO2/c13-12(14)10-4-6-11(7-5-10)15-8-9-2-1-3-9/h4-7,9H,1-3,8H2,(H2,13,14)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(cyclobutylmethoxy)benzamide

8AQ

8AQ
Name:	4-(cyclohexylmethoxy)-2-methoxy-benzamide
Formula:	C15 H21 N O3
SMILES:	COc1cc(OCC2CCCCC2)ccc1C(N)=O
InChi:	InChI=1S/C15H21NO3/c1-18-14-9-12(7-8-13(14)15(16)17)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3,(H2,16,17)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(cyclohexylmethoxy)-2-methoxy-benzamide

8B5

8B5
Name:	6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione
Formula:	C15 H9 Br N2 O3
SMILES:	Brc1cccc(COc2ccc3C(=O)N=NC(=O)c3c2)c1
InChi:	InChI=1S/C15H9BrN2O3/c16-10-3-1-2-9(6-10)8-21-11-4-5-12-13(7-11)15(20)18-17-14(12)19/h1-7H,8H2
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione

8BE

8BE
Name:	4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide
Formula:	C15 H14 Br N O3
SMILES:	COc1cc(OCc2cccc(Br)c2)ccc1C(N)=O
InChi:	InChI=1S/C15H14BrNO3/c1-19-14-8-12(5-6-13(14)15(17)18)20-9-10-3-2-4-11(16)7-10/h2-8H,9H2,1H3,(H2,17,18)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide

8BK

8BK
Name:	4-(1,3-thiazol-5-ylmethoxy)benzamide
Formula:	C11 H10 N2 O2 S
SMILES:	NC(=O)c1ccc(OCc2scnc2)cc1
InChi:	InChI=1S/C11H10N2O2S/c12-11(14)8-1-3-9(4-2-8)15-6-10-5-13-7-16-10/h1-5,7H,6H2,(H2,12,14)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(1,3-thiazol-5-ylmethoxy)benzamide

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