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: 44216 results BIRD

PKH

PKH
Name:	~{N}-[(1~{R},2~{R},4~{S},7~{E})-7-[azanyl(sulfanyl)methylidene]-7$l^{4}-azabicyclo[2.2.1]heptan-2-yl]-2-chloranyl-4-(6-cyclopropylpyrazin-2-yl)benzamide
Formula:	C21 H23 Cl N5 O S
SMILES:	N/C(S)=[N+]1/C2CC(NC(=O)c3ccc(cc3Cl)c3cncc(n3)C3CC3)C1CC2
InChi:	InChI=1S/C21H22ClN5OS/c22-15-7-12(18-10-24-9-17(25-18)11-1-2-11)3-5-14(15)20(28)26-16-8-13-4-6-19(16)27(13)21(23)29/h3,5,7,9-11,13,16,19H,1-2,4,6,8H2,(H3,23,26,28,29)/p+1/t13-,16+,19+/m0/s1
Definition date:	2022-05-26
Last modified:	2024-09-27
Release date:	2023-02-01
Identifier:	(1R,2R,4S,7E)-7-[amino(sulfanyl)methylidene]-2-{[(4M)-2-chloro-4-(6-cyclopropylpyrazin-2-yl)benzene-1-carbonyl]amino}-7-azabicyclo[2.2.1]heptan-7-ium

N42

N42
Name:	N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide
Formula:	C38 H41 N5 O5
SMILES:	C=[C@H]C(=O)Nc2c(C(=O)N1CCOCC1)ccc(c2)NC3=CC(=CN(C3=O)C)c4cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:	InChI=1S/C38H41N5O5/c1-7-34(44)40-32-22-28(15-16-30(32)36(46)43-17-19-48-20-18-43)39-33-21-26(23-42(6)37(33)47)29-9-8-10-31(24(29)2)41-35(45)25-11-13-27(14-12-25)38(3,4)5/h7-16,21-23,39H,1,17-20H2,2-6H3,(H,40,44)(H,41,45)
Definition date:	2016-04-20
Last modified:	2024-09-27
Release date:	2017-04-19
Identifier:	N-[3-(5-{[3-(acryloylamino)-4-(morpholine-4-carbonyl)phenyl]amino}-1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-2-methylphenyl]-4-tert-butylbenzamide

TMD

TMD
Name:	(6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
Formula:	C10 H21 N O3
SMILES:	O=C(O)C(NC)C(O)C(CCCC)C
InChi:	InChI=1S/C10H21NO3/c1-4-5-6-7(2)9(12)8(11-3)10(13)14/h7-9,11-12H,4-6H2,1-3H3,(H,13,14)/t7-,8+,9-/m1/s1
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	4-butyl-2,4,5-trideoxy-2-(methylamino)-L-xylonic acid

TME

TME
Name:	PROPANE
Formula:	C3 H8
SMILES:	CCC
InChi:	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3
Definition date:	2001-01-24
Last modified:	2024-09-27
Identifier:	propane

RYH

RYH
Name:	4-(4-aminocarbonylphenoxy)benzoic acid
Formula:	C14 H11 N O4
SMILES:	NC(=O)c1ccc(Oc2ccc(cc2)C(O)=O)cc1
InChi:	InChI=1S/C14H11NO4/c15-13(16)9-1-5-11(6-2-9)19-12-7-3-10(4-8-12)14(17)18/h1-8H,(H2,15,16)(H,17,18)
Definition date:	2023-04-05
Last modified:	2024-09-27
Release date:	2023-04-12
Identifier:	4-(4-aminocarbonylphenoxy)benzoic acid

U0R

U0R
Name:	5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde
Formula:	C13 H8 Br2 Cl N O2
SMILES:	O=Cc1ncc(Br)cc1OCc1cc(Br)ccc1Cl
InChi:	InChI=1S/C13H8Br2ClNO2/c14-9-1-2-11(16)8(3-9)7-19-13-4-10(15)5-17-12(13)6-18/h1-6H,7H2
Definition date:	2022-08-01
Last modified:	2024-09-27
Release date:	2023-07-05
Identifier:	5-bromo-3-[(5-bromo-2-chlorophenyl)methoxy]pyridine-2-carbaldehyde

WFZ

WFZ
Name:	2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid
Formula:	C16 H12 N4 O4 S2
SMILES:	COC(=O)c1csc(n1)c2ccc(C(O)=O)c(n2)c3csc(n3)C(N)=C
InChi:	InChI=1S/C16H12N4O4S2/c1-7(17)13-19-10(5-25-13)12-8(15(21)22)3-4-9(18-12)14-20-11(6-26-14)16(23)24-2/h3-6H,1,17H2,2H3,(H,21,22)
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	2-[2-(1-azanylethenyl)-1,3-thiazol-4-yl]-6-(4-methoxycarbonyl-1,3-thiazol-2-yl)pyridine-3-carboxylic acid

NIB

NIB
Name:	N-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide
Formula:	C22 H29 Cl2 N3 O3
SMILES:	ClCC(=O)N1CCC2(CC1)CC(C2)NC(=O)C3(CCOCC3)Nc4ccc(Cl)cc4
InChi:	InChI=1S/C22H29Cl2N3O3/c23-15-19(28)27-9-5-21(6-10-27)13-18(14-21)25-20(29)22(7-11-30-12-8-22)26-17-3-1-16(24)2-4-17/h1-4,18,26H,5-15H2,(H,25,29)
Definition date:	2022-08-17
Last modified:	2024-09-27
Release date:	2023-09-20
Identifier:	~{N}-[7-(2-chloranylethanoyl)-7-azaspiro[3.5]nonan-2-yl]-4-[(4-chlorophenyl)amino]oxane-4-carboxamide

V61

V61
Name:	2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine
Formula:	C9 H6 F4 I N O2
SMILES:	c1(c(c(c(c(c1F)CC(N)C(O)=O)F)F)I)F
InChi:	InChI=1S/C9H6F4INO2/c10-4-2(1-3(15)9(16)17)5(11)7(13)8(14)6(4)12/h3H,1,15H2,(H,16,17)/t3-/m0/s1
Definition date:	2020-07-06
Last modified:	2024-09-27
Release date:	2021-07-07
Identifier:	2,3,5,6-tetrafluoro-4-iodo-L-phenylalanine

WG0

WG0
Name:	[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid
Formula:	C19 H17 Cl N4 O2 S
SMILES:	O=C(O)CC1N=C(c2ccc(Cl)cc2)c2c(C)c(C)sc2n2c(C)nnc21
InChi:	InChI=1S/C19H17ClN4O2S/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)21-14(8-15(25)26)18-23-22-11(3)24(18)19/h4-7,14H,8H2,1-3H3,(H,25,26)/t14-/m0/s1
Definition date:	2022-09-07
Last modified:	2024-09-27
Release date:	2023-10-04
Identifier:	[(6S,10P)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]acetic acid

LV0

LV0
Name:	~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide
Formula:	C21 H21 N3 O3 S
SMILES:	O[CH]([CH](Cc1ccccc1)NC(=O)c2ccccc2)C(=O)NCc3sccn3
InChi:	InChI=1S/C21H21N3O3S/c25-19(21(27)23-14-18-22-11-12-28-18)17(13-15-7-3-1-4-8-15)24-20(26)16-9-5-2-6-10-16/h1-12,17,19,25H,13-14H2,(H,23,27)(H,24,26)/t17-,19+/m1/s1
Definition date:	2022-12-08
Last modified:	2024-09-27
Release date:	2023-03-29
Identifier:	~{N}-[(2~{R},3~{S})-3-oxidanyl-4-oxidanylidene-1-phenyl-4-(1,3-thiazol-2-ylmethylamino)butan-2-yl]benzamide

V64

V64
Name:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate
Formula:	C29 H48 N6 O7
SMILES:	O=C(OC(C)(C)C)NC1C(=O)NC(C(NC(CCC(NCCCCc2nnc(CC1)o2)=O)CO)=O)CC3CCCCC3
InChi:	InChI=1S/C29H48N6O7/c1-29(2,3)42-28(40)33-21-13-15-25-35-34-24(41-25)11-7-8-16-30-23(37)14-12-20(18-36)31-27(39)22(32-26(21)38)17-19-9-5-4-6-10-19/h19-22,36H,4-18H2,1-3H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)/t20-,21-,22-/m0/s1
Definition date:	2015-08-31
Last modified:	2024-09-27
Release date:	2016-02-10
Identifier:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-22-oxa-6,9,14,20,21-pentaazabicyclo[17.2.1]docosa-1(21),19-dien-4-yl]carbamate

V65

V65
Name:	4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-morpholin-4-yl-1,3,5-triazine-2-carboxamide
Formula:	C21 H27 Cl N6 O2
SMILES:	Clc1ccc(cc1)CN(c2nc(nc(n2)C(=O)N)N3CCOCC3)C4CCCCC4
InChi:	InChI=1S/C21H27ClN6O2/c22-16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)21-25-19(18(23)29)24-20(26-21)27-10-12-30-13-11-27/h6-9,17H,1-5,10-14H2,(H2,23,29)
Definition date:	2012-06-13
Last modified:	2024-09-27
Release date:	2013-05-08
Identifier:	4-[(4-chlorobenzyl)(cyclohexyl)amino]-6-(morpholin-4-yl)-1,3,5-triazine-2-carboxamide

TMM

TMM
Name:	1,3,5-BENZENETRICARBOXYLIC ACID
Formula:	C9 H6 O6
SMILES:	O=C(O)c1cc(cc(C(=O)O)c1)C(=O)O
InChi:	InChI=1S/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15)
Definition date:	1999-07-08
Last modified:	2024-09-27
Identifier:	benzene-1,3,5-tricarboxylic acid

V66

V66
Name:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate
Formula:	C30 H50 N6 O7
SMILES:	O=C(OC(C)(C)C)NC2C(=O)NC(CC1CCCCC1)C(NC(CCC(NCCCCCc3nnc(CC2)o3)=O)CO)=O
InChi:	InChI=1S/C30H50N6O7/c1-30(2,3)43-29(41)34-22-14-16-26-36-35-25(42-26)12-8-5-9-17-31-24(38)15-13-21(19-37)32-28(40)23(33-27(22)39)18-20-10-6-4-7-11-20/h20-23,37H,4-19H2,1-3H3,(H,31,38)(H,32,40)(H,33,39)(H,34,41)/t21-,22-,23-/m0/s1
Definition date:	2015-08-31
Last modified:	2024-09-27
Release date:	2016-02-10
Identifier:	tert-butyl [(4S,7S,10S)-7-(cyclohexylmethyl)-10-(hydroxymethyl)-5,8,13-trioxo-23-oxa-6,9,14,21,22-pentaazabicyclo[18.2.1]tricosa-1(22),20-dien-4-yl]carbamate

QDO

QDO
Name:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide
Formula:	C10 H8 Br2 N2 O2
SMILES:	[O-][n+]2c1ccccc1[n+]([O-])c(c2CBr)CBr
InChi:	InChI=1S/C10H8Br2N2O2/c11-5-9-10(6-12)14(16)8-4-2-1-3-7(8)13(9)15/h1-4H,5-6H2
Synonyms:	conoidin A
Definition date:	2013-05-31
Last modified:	2024-09-27
Release date:	2013-07-31
Identifier:	2,3-bis(bromomethyl)quinoxaline 1,4-dioxide

U0Y

U0Y
Name:	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one
Formula:	C14 H18 N2 O2
SMILES:	N2(CCN(C(c1ccc(cc1)C)=O)CC2)C(C)=O
InChi:	InChI=1S/C14H18N2O2/c1-11-3-5-13(6-4-11)14(18)16-9-7-15(8-10-16)12(2)17/h3-6H,7-10H2,1-2H3
Definition date:	2020-04-08
Last modified:	2024-09-27
Release date:	2020-04-15
Identifier:	1-[4-(4-methylbenzene-1-carbonyl)piperazin-1-yl]ethan-1-one

PKV

PKV
Name:	[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
Formula:	C11 H16 B N4 O7 P S
SMILES:	Cc1ccc(cc1)[S](=O)(=O)NCc2cn(CB(O)O[P](O)(O)=O)nn2
InChi:	InChI=1S/C11H16BN4O7PS/c1-9-2-4-11(5-3-9)25(21,22)13-6-10-7-16(15-14-10)8-12(17)23-24(18,19)20/h2-5,7,13,17H,6,8H2,1H3,(H2,18,19,20)
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	[4-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

LGG

LGG
Name:	N-ACETYL-L-ALPHA-GLUTAMYL-L-PHENYLALANYL-L-GLUTAMINYL-N-[(1S)-4-AMINO-1-(2-CARBOXYETHYL)-4-OXOBUTYL]-L-LEUCINAMIDE
Formula:	C34 H51 N7 O11
SMILES:	O=C(N)CCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C)CCC(=O)O)Cc1ccccc1)CCC(=O)N)CC(C)C)CCC(=O)O
InChi:	InChI=1S/C34H51N7O11/c1-19(2)17-25(33(51)38-22(9-13-27(35)43)10-15-29(45)46)40-32(50)24(11-14-28(36)44)39-34(52)26(18-21-7-5-4-6-8-21)41-31(49)23(37-20(3)42)12-16-30(47)48/h4-8,19,22-26H,9-18H2,1-3H3,(H2,35,43)(H2,36,44)(H,37,42)(H,38,51)(H,39,52)(H,40,50)(H,41,49)(H,45,46)(H,47,48)/t22-,23-,24-,25-,26-/m0/s1
Definition date:	2006-10-13
Last modified:	2024-09-27
Identifier:	N-acetyl-L-alpha-glutamyl-L-phenylalanyl-L-glutaminyl-N-[(1S)-4-amino-1-(2-carboxyethyl)-4-oxobutyl]-L-leucinamide

1VL

1VL
Name:	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one
Formula:	C21 H23 N3 O4
SMILES:	O=C2N(c1ccccc1C2O)CN3CCN(CC3)Cc4ccc5OCOc5c4
InChi:	InChI=1S/C21H23N3O4/c25-20-16-3-1-2-4-17(16)24(21(20)26)13-23-9-7-22(8-10-23)12-15-5-6-18-19(11-15)28-14-27-18/h1-6,11,20,25H,7-10,12-14H2/t20-/m0/s1
Definition date:	2013-06-20
Last modified:	2024-09-27
Release date:	2014-04-16
Identifier:	(3S)-1-{[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl}-3-hydroxy-1,3-dihydro-2H-indol-2-one

V69

V69
Name:	(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione
Formula:	C23 H43 N3 O5
SMILES:	CCCCCC1CCCCCNC(CCC(NC(C(NC(O1)=O)CC(C)C)=O)CO)=O
InChi:	InChI=1S/C23H43N3O5/c1-4-5-7-10-19-11-8-6-9-14-24-21(28)13-12-18(16-27)25-22(29)20(15-17(2)3)26-23(30)31-19/h17-20,27H,4-16H2,1-3H3,(H,24,28)(H,25,29)(H,26,30)/t18-,19+,20-/m0/s1
Definition date:	2016-09-30
Last modified:	2024-09-27
Release date:	2017-01-11
Identifier:	(4S,7S,17R)-7-(hydroxymethyl)-4-(2-methylpropyl)-17-pentyl-1-oxa-3,6,11-triazacycloheptadecane-2,5,10-trione

V6A

V6A
Name:	selinexor, bound form
Formula:	C17 H13 F6 N7 O
SMILES:	c3n(CCC(NNc1cnccn1)=O)nc(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)n3
InChi:	InChI=1S/C17H13F6N7O/c18-16(19,20)11-5-10(6-12(7-11)17(21,22)23)15-26-9-30(29-15)4-1-14(31)28-27-13-8-24-2-3-25-13/h2-3,5-9H,1,4H2,(H,25,27)(H,28,31)
Synonyms:	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide
Definition date:	2020-07-06
Last modified:	2024-09-27
Release date:	2021-01-27
Identifier:	3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-N'-(pyrazin-2-yl)propanehydrazide

WGB

WGB
Name:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)-$l^{4}-azanyl]phenyl]propanoic acid
Formula:	C10 H13 N2 O4
SMILES:	CN[CH](Cc1ccc(cc1)[N-](O)=O)C(O)=O
InChi:	InChI=1S/C10H13N2O4/c1-11-9(10(13)14)6-7-2-4-8(5-3-7)12(15)16/h2-5,9,11H,6H2,1H3,(H,13,14)(H,15,16)/q-1/t9-/m0/s1
Definition date:	2023-10-03
Last modified:	2024-09-27
Release date:	2024-03-27
Identifier:	(2~{S})-2-(methylamino)-3-[4-[oxidanyl(oxidanylidene)azanuidyl]phenyl]propanoic acid

PKY

PKY
Name:	[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid
Formula:	C10 H12 B N4 O6 P
SMILES:	NC(=O)c1cccc(c1)c2cn(CB(O)O[P](O)(O)=O)nn2
InChi:	InChI=1S/C10H12BN4O6P/c12-10(16)8-3-1-2-7(4-8)9-5-15(14-13-9)6-11(17)21-22(18,19)20/h1-5,17H,6H2,(H2,12,16)(H2,18,19,20)
Definition date:	2019-08-16
Last modified:	2024-09-27
Release date:	2020-06-24
Identifier:	[4-(3-aminocarbonylphenyl)-1,2,3-triazol-1-yl]methyl-phosphonooxy-borinic acid

WGE

WGE
Name:	benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate
Formula:	C24 H33 N3 O5
SMILES:	O=C1NCCC1CC(CO)NC(=O)C1CC2(CCCC2)CN1C(=O)OCc1ccccc1
InChi:	InChI=1S/C24H33N3O5/c28-14-19(12-18-8-11-25-21(18)29)26-22(30)20-13-24(9-4-5-10-24)16-27(20)23(31)32-15-17-6-2-1-3-7-17/h1-3,6-7,18-20,28H,4-5,8-16H2,(H,25,29)(H,26,30)/t18-,19-,20-/m0/s1
Definition date:	2023-05-12
Last modified:	2024-09-27
Release date:	2023-08-30
Identifier:	benzyl (3S)-3-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamoyl)-2-azaspiro[4.4]nonane-2-carboxylate

<177 178 179 180 181 182 183184185 186 187 188 189 190 191 192 >

243531

PDB entries from 2025-10-22

PDB statistics

PDBj update info

Contact PDBj

numon