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: 35418 results BIRD

BJ3

BJ3
Name:	~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-[(4~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
Formula:	C62 H84 N11 O9 P S
SMILES:	NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](CC3CCCCC3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
InChi:	InChI=1S/C62H84N11O9PS/c63-61(64)66-36-20-34-56(83(80,81-45-25-10-3-11-26-45)82-46-27-12-4-13-28-46)72-60(78)51(39-44-40-67-48-30-16-15-29-47(44)48)70-59(77)50(38-43-23-8-2-9-24-43)69-58(76)49(37-42-21-6-1-7-22-42)68-55(75)33-14-5-19-35-65-54(74)32-18-17-31-53-57-52(41-84-53)71-62(79)73-57/h1,3-4,6-7,10-13,15-16,21-22,25-30,43-44,49-53,56-57,67H,2,5,8-9,14,17-20,23-24,31-41H2,(H,65,74)(H,68,75)(H,69,76)(H,70,77)(H,72,78)(H4,63,64,66)(H2,71,73,79)/t44-,49-,50+,51+,52?,53?,56-,57?/m1/s1
Definition date:	2021-12-08
Last modified:	2024-01-25
Release date:	2022-11-09
Identifier:	~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-3-cyclohexyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

BQG

BQG
Name:	(2~{R})-~{N}-[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]-2-formamido-3-phenyl-propanamide
Formula:	C63 H80 N11 O10 P S
SMILES:	NC(=N)NCCC[CH](NC(=O)[CH](C[CH]1CNc2ccccc12)NC(=O)[CH](COCc3ccccc3)NC(=O)[CH](Cc4ccccc4)NC(=O)CCCCCNC(=O)CCCCC5SCC6NC(=O)NC56)[P](=O)(Oc7ccccc7)Oc8ccccc8
InChi:	InChI=1S/C63H80N11O10PS/c64-62(65)67-36-20-34-57(85(81,83-46-25-10-3-11-26-46)84-47-27-12-4-13-28-47)73-60(78)51(38-45-39-68-49-30-16-15-29-48(45)49)70-61(79)52(41-82-40-44-23-8-2-9-24-44)71-59(77)50(37-43-21-6-1-7-22-43)69-56(76)33-14-5-19-35-66-55(75)32-18-17-31-54-58-53(42-86-54)72-63(80)74-58/h1-4,6-13,15-16,21-30,45,50-54,57-58,68H,5,14,17-20,31-42H2,(H,66,75)(H,69,76)(H,70,79)(H,71,77)(H,73,78)(H4,64,65,67)(H2,72,74,80)/t45-,50-,51+,52+,53?,54?,57-,58?/m1/s1
Definition date:	2021-12-08
Last modified:	2024-01-25
Release date:	2022-10-26
Identifier:	~{N}-[(2~{R})-1-[[(2~{S})-1-[[(2~{S})-1-[[(1~{R})-4-carbamimidamido-1-diphenoxyphosphoryl-butyl]amino]-3-[(3~{S})-2,3-dihydro-1~{H}-indol-3-yl]-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-3-phenylmethoxy-propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]-6-[5-(2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoylamino]hexanamide

V8D

V8D
Name:	Etomidate
Formula:	C14 H16 N2 O2
SMILES:	C(C)(n1c(cnc1)C(OCC)=O)c2ccccc2
InChi:	InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
Definition date:	2020-07-14
Last modified:	2024-01-23
Release date:	2020-09-09
Identifier:	ethyl 1-[(1R)-1-phenylethyl]-1H-imidazole-5-carboxylate

EL5

EL5
Name:	3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid
Formula:	C33 H36 N4 O6
SMILES:	CC=C1C(=C/C2=N/C(=Cc3[NH]c(/C=C4/NC(=O)C(C=C)=C4C)c(C)c3CCC(=O)O)C(CCC(=O)O)=C2C)/NC(=O)C1C
InChi:	InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,13-15,19,34H,2,9-12H2,1,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b20-7+,26-13+,27-14-,29-15-/t19-/m0/s1
Synonyms:	biliverdin, bound form at Pfr state
Definition date:	2018-03-26
Last modified:	2024-01-23
Release date:	2018-11-28
Identifier:	3-[(2Z)-2-({3-(2-carboxyethyl)-5-[(E)-(4-ethenyl-3-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl}methylidene)-5-{(Z)-[(3E,4S)-3-ethylidene-4-methyl-5-oxopyrrolidin-2-ylidene]methyl}-4-methyl-2H-pyrrol-3-yl]propanoic acid

S3X

S3X
Name:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
Formula:	C29 H26 Cl N5 O4
SMILES:	[O-][N+](=O)c1ccc(cc1)C(C)NC(=O)CN1Cc2ccc(Cl)cc2C(C1)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C29H26ClN5O4/c1-18(19-7-10-23(11-8-19)35(38)39)32-28(36)17-34-15-21-6-9-22(30)12-25(21)26(16-34)29(37)33-27-14-31-13-20-4-2-3-5-24(20)27/h2-14,18,26H,15-17H2,1H3,(H,32,36)(H,33,37)/t18-,26+/m0/s1
Definition date:	2023-08-22
Last modified:	2024-01-23
Release date:	2023-11-08
Identifier:	(4S)-6-chloro-N-(isoquinolin-4-yl)-2-(2-{[(1S)-1-(4-nitrophenyl)ethyl]amino}-2-oxoethyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

PWR

PWR
Name:	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide
Formula:	C19 H15 Cl N2 O3
SMILES:	[O-][n+]1cc2ccccc2c(c1)NC(=O)C1CCOc2ccc(Cl)cc21
InChi:	InChI=1S/C19H15ClN2O3/c20-13-5-6-18-16(9-13)15(7-8-25-18)19(23)21-17-11-22(24)10-12-3-1-2-4-14(12)17/h1-6,9-11,15H,7-8H2,(H,21,23)/t15-/m1/s1
Definition date:	2023-08-18
Last modified:	2024-01-23
Release date:	2023-11-08
Identifier:	(4R)-6-chloro-N-(2-oxo-2lambda~5~-isoquinolin-4-yl)-3,4-dihydro-2H-1-benzopyran-4-carboxamide

Y8X

Y8X
Name:	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one
Formula:	C15 H13 Cl N2 O
SMILES:	Cc1cccc(c1)C1Nc2cccc(Cl)c2C(=O)N1
InChi:	InChI=1S/C15H13ClN2O/c1-9-4-2-5-10(8-9)14-17-12-7-3-6-11(16)13(12)15(19)18-14/h2-8,14,17H,1H3,(H,18,19)/t14-/m0/s1
Definition date:	2023-01-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(2S)-5-chloro-2-(3-methylphenyl)-2,3-dihydroquinazolin-4(1H)-one

YAT

YAT
Name:	emetine
Formula:	C29 H40 N2 O4
SMILES:	COc1cc2CCNC(CC3CC4c5cc(OC)c(OC)cc5CCN4CC3CC)c2cc1OC
InChi:	InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
Synonyms:	(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
Definition date:	2023-01-20
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(5S)-6',7',10,11-tetramethoxyemetan

YBE

YBE
Name:	tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate
Formula:	C28 H37 N5 O4
SMILES:	Cc1noc(C)c1c1cc2nc(C3CCCC(=O)N3)n(C3CCC(NC(=O)OC(C)(C)C)CC3)c2cc1
InChi:	InChI=1S/C28H37N5O4/c1-16-25(17(2)37-32-16)18-9-14-23-22(15-18)31-26(21-7-6-8-24(34)30-21)33(23)20-12-10-19(11-13-20)29-27(35)36-28(3,4)5/h9,14-15,19-21H,6-8,10-13H2,1-5H3,(H,29,35)(H,30,34)/t19-,20+,21-/m0/s1
Definition date:	2023-01-23
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	tert-butyl [(1R,4s)-4-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[(2S)-6-oxopiperidin-2-yl]-1H-benzimidazol-1-yl}cyclohexyl]carbamate

YBO

YBO
Name:	(2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
Formula:	C24 H20 F2 N4 O4 S2
SMILES:	NS(=O)(=O)c1ccc(cc1F)Cc1c(nn(c2nc(cs2)C(=O)O)c1CC1CC1)c1ccc(F)cc1
InChi:	InChI=1S/C24H20F2N4O4S2/c25-16-6-4-15(5-7-16)22-17(9-14-3-8-21(18(26)10-14)36(27,33)34)20(11-13-1-2-13)30(29-22)24-28-19(12-35-24)23(31)32/h3-8,10,12-13H,1-2,9,11H2,(H,31,32)(H2,27,33,34)
Definition date:	2023-01-23
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(2P)-2-{5-(cyclopropylmethyl)-3-(4-fluorophenyl)-4-[(3-fluoro-4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid

V5U

V5U
Name:	(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide
Formula:	C22 H23 F3 N8 O3
SMILES:	FC(F)(F)Oc1cccnc1c1cnc(N)c(n1)C(=O)Nc1cnccc1N1CCC(N)C(C1)OC
InChi:	InChI=1S/C22H23F3N8O3/c1-35-17-11-33(8-5-12(17)26)15-4-7-28-9-13(15)32-21(34)19-20(27)30-10-14(31-19)18-16(3-2-6-29-18)36-22(23,24)25/h2-4,6-7,9-10,12,17H,5,8,11,26H2,1H3,(H2,27,30)(H,32,34)/t12-,17+/m0/s1
Definition date:	2023-09-08
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(6M)-3-amino-N-{4-[(3R,4S)-4-amino-3-methoxypiperidin-1-yl]pyridin-3-yl}-6-[3-(trifluoromethoxy)pyridin-2-yl]pyrazine-2-carboxamide

YLN

YLN
Name:	bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide
Formula:	C10 H10 B F6 N4 O2
SMILES:	Cn1nc(cc1[B-](O)(O)c2cc(nn2C)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C10H10BF6N4O2/c1-20-7(3-5(18-20)9(12,13)14)11(22,23)8-4-6(10(15,16)17)19-21(8)2/h3-4,22-23H,1-2H3/q-1
Definition date:	2023-06-19
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]-bis(oxidanyl)boranuide

YLZ

YLZ
Name:	[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid
Formula:	C8 H12 B F3 N2 O4
SMILES:	Cn1nc(cc1B(O)OC[CH](O)CO)C(F)(F)F
InChi:	InChI=1S/C8H12BF3N2O4/c1-14-7(2-6(13-14)8(10,11)12)9(17)18-4-5(16)3-15/h2,5,15-17H,3-4H2,1H3
Definition date:	2023-06-19
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	[(2~{R})-2,3-bis(oxidanyl)propoxy]-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]borinic acid

YMK

YMK
Name:	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol
Formula:	C13 H15 B F6 N4 O3
SMILES:	Cn1nc(cc1B(OC[CH](O)CO)c2cc(nn2C)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C13H15BF6N4O3/c1-23-10(3-8(21-23)12(15,16)17)14(27-6-7(26)5-25)11-4-9(13(18,19)20)22-24(11)2/h3-4,7,25-26H,5-6H2,1-2H3/t7-/m1/s1
Definition date:	2023-06-19
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	(2~{R})-3-bis[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]boranyloxypropane-1,2-diol

VDF

VDF
Name:	2-O-phosphono-beta-L-arabinopyranose
Formula:	C5 H11 O8 P
SMILES:	O[CH]1CO[CH](O)[CH](O[P](O)(O)=O)[CH]1O
InChi:	InChI=1S/C5H11O8P/c6-2-1-12-5(8)4(3(2)7)13-14(9,10)11/h2-8H,1H2,(H2,9,10,11)/t2-,3-,4+,5-/m0/s1
Synonyms:	2-O-phosphono-beta-L-arabinose
Definition date:	2023-03-01
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	[(2~{S},3~{R},4~{S},5~{S})-2,4,5-tris(oxidanyl)oxan-3-yl] dihydrogen phosphate

VWE

VWE
Name:	2-fluoranyl-5-sulfo-benzoic acid
Formula:	C7 H5 F O5 S
SMILES:	OC(=O)c1cc(ccc1F)[S](O)(=O)=O
InChi:	InChI=1S/C7H5FO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	2-fluoranyl-5-sulfo-benzoic acid

VWI

VWI
Name:	4-nitrobenzenesulfonic acid
Formula:	C6 H5 N O5 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)[N](=O)=O
InChi:	InChI=1S/C6H5NO5S/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,10,11,12)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	4-nitrobenzenesulfonic acid

VWO

VWO
Name:	6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid
Formula:	C10 H9 N O4 S
SMILES:	Nc1ccc2cc(cc(O)c2c1)[S](O)(=O)=O
InChi:	InChI=1S/C10H9NO4S/c11-7-2-1-6-3-8(16(13,14)15)5-10(12)9(6)4-7/h1-5,12H,11H2,(H,13,14,15)
Synonyms:	7-amino-1-naphthol-3-sulfonic acid
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	6-azanyl-4-oxidanyl-naphthalene-2-sulfonic acid

VWT

VWT
Name:	4-cyanobenzenesulfonic acid
Formula:	C7 H5 N O3 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)C#N
InChi:	InChI=1S/C7H5NO3S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,(H,9,10,11)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	4-cyanobenzenesulfonic acid

VWZ

VWZ
Name:	4-phenylbenzenesulfonic acid
Formula:	C12 H10 O3 S
SMILES:	O[S](=O)(=O)c1ccc(cc1)c2ccccc2
InChi:	InChI=1S/C12H10O3S/c13-16(14,15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H,(H,13,14,15)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	4-phenylbenzenesulfonic acid

VXC

VXC
Name:	4-bromanylbenzenesulfonic acid
Formula:	C6 H5 Br O3 S
SMILES:	O[S](=O)(=O)c1ccc(Br)cc1
InChi:	InChI=1S/C6H5BrO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	4-bromanylbenzenesulfonic acid

VXH

VXH
Name:	pyridine-3-sulfonic acid
Formula:	C5 H5 N O3 S
SMILES:	O[S](=O)(=O)c1cccnc1
InChi:	InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	pyridine-3-sulfonic acid

VXN

VXN
Name:	4-chloranylbenzenesulfonic acid
Formula:	C6 H5 Cl O3 S
SMILES:	O[S](=O)(=O)c1ccc(Cl)cc1
InChi:	InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	4-chloranylbenzenesulfonic acid

VXZ

VXZ
Name:	2-azanyl-5-sulfo-benzoic acid
Formula:	C7 H7 N O5 S
SMILES:	Nc1ccc(cc1C(O)=O)[S](O)(=O)=O
InChi:	InChI=1S/C7H7NO5S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)
Definition date:	2023-04-12
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	2-azanyl-5-sulfo-benzoic acid

VZE

VZE
Name:	5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol
Formula:	C34 H39 N O4
SMILES:	CCCCCCCCN(Cc1ccc(Oc2ccccc2O)cc1)Cc3ccc(Oc4ccccc4)c(O)c3
InChi:	InChI=1S/C34H39NO4/c1-2-3-4-5-6-12-23-35(25-27-17-20-30(21-18-27)39-33-16-11-10-15-31(33)36)26-28-19-22-34(32(37)24-28)38-29-13-8-7-9-14-29/h7-11,13-22,24,36-37H,2-6,12,23,25-26H2,1H3
Definition date:	2023-04-21
Last modified:	2024-01-19
Release date:	2024-01-24
Identifier:	5-[[octyl-[[4-(2-oxidanylphenoxy)phenyl]methyl]amino]methyl]-2-phenoxy-phenol

<51 52 53 54 55 56 575859 60 61 62 63 64 65 66 >

224201

PDB entries from 2024-08-28

PDB statistics

PDBj update info

Contact PDBj

numon