Chemie Search results for query - Protein Data Bank Japan

English 日本語简体中文繁體中文 한국어

✖

Menu

RCSB PDB PDBe BMRB Adv. Search Search help

PDB Info pages Status search Chemie search: 44145 results BIRD

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

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

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

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

8BW

8BW
Name:	6-(cyclobutylmethoxy)phthalazine-1,4-dione
Formula:	C13 H12 N2 O3
SMILES:	O=C1N=NC(=O)c2cc(OCC3CCC3)ccc12
InChi:	InChI=1S/C13H12N2O3/c16-12-10-5-4-9(18-7-8-2-1-3-8)6-11(10)13(17)15-14-12/h4-6,8H,1-3,7H2
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-(cyclobutylmethoxy)phthalazine-1,4-dione

8C7

8C7
Name:	4-(cyclohexylmethoxy)benzamide
Formula:	C14 H19 N O2
SMILES:	NC(=O)c1ccc(OCC2CCCCC2)cc1
InChi:	InChI=1S/C14H19NO2/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h6-9,11H,1-5,10H2,(H2,15,16)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(cyclohexylmethoxy)benzamide

8CI

8CI
Name:	4-(cyclopentylmethoxy)benzamide
Formula:	C13 H17 N O2
SMILES:	NC(=O)c1ccc(OCC2CCCC2)cc1
InChi:	InChI=1S/C13H17NO2/c14-13(15)11-5-7-12(8-6-11)16-9-10-3-1-2-4-10/h5-8,10H,1-4,9H2,(H2,14,15)
Definition date:	2021-10-07
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	4-(cyclopentylmethoxy)benzamide

8D2

8D2
Name:	6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione
Formula:	C15 H9 F N2 O3
SMILES:	Fc1ccccc1COc2ccc3C(=O)N=NC(=O)c3c2
InChi:	InChI=1S/C15H9FN2O3/c16-13-4-2-1-3-9(13)8-21-10-5-6-11-12(7-10)15(20)18-17-14(11)19/h1-7H,8H2
Definition date:	2021-10-08
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione

8DB

8DB
Name:	6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione
Formula:	C13 H8 N2 O3 S
SMILES:	O=C1N=NC(=O)c2cc(OCc3sccc3)ccc12
InChi:	InChI=1S/C13H8N2O3S/c16-12-10-4-3-8(6-11(10)13(17)15-14-12)18-7-9-2-1-5-19-9/h1-6H,7H2
Definition date:	2021-10-08
Last modified:	2022-08-22
Release date:	2022-05-11
Identifier:	6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione

8DS

8DS
Name:	4-chloranyl-N-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide
Formula:	C16 H12 Cl2 N2 O S
SMILES:	Clc1ccc(CCNC(=O)c2sc3cncc(Cl)c3c2)cc1
InChi:	InChI=1S/C16H12Cl2N2OS/c17-11-3-1-10(2-4-11)5-6-20-16(21)14-7-12-13(18)8-19-9-15(12)22-14/h1-4,7-9H,5-6H2,(H,20,21)
Definition date:	2021-10-08
Last modified:	2022-08-22
Release date:	2021-10-20
Identifier:	4-chloranyl-~{N}-[2-(4-chlorophenyl)ethyl]thieno[2,3-c]pyridine-2-carboxamide

<450 451 452 453 454 455 456457458 459 460 461 462 463 464 465 >

226262

PDB entries from 2024-10-16

PDB statistics

PDBj update info

Contact PDBj

numon