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

XOT

XOT
Name:	(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid
Formula:	C8 H8 N2 O2
SMILES:	O=C(O)c1n[NH]c2C3CC3Cc21
InChi:	InChI=1S/C8H8N2O2/c11-8(12)7-5-2-3-1-4(3)6(5)9-10-7/h3-4H,1-2H2,(H,9,10)(H,11,12)/t3-,4-/m1/s1
Synonyms:	MK 1903
Definition date:	2023-11-06
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(4aR,5aR)-4,4a,5,5a-tetrahydro-1H-cyclopropa[4,5]cyclopenta[1,2-c]pyrazole-3-carboxylic acid

V55

V55
Name:	4-hydroxy-3-methoxybenzaldehyde
Formula:	C8 H8 O3
SMILES:	O=Cc1cc(OC)c(O)cc1
InChi:	InChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
Synonyms:	p-vanillin
Definition date:	2008-04-29
Last modified:	2025-02-21
Identifier:	4-hydroxy-3-methoxybenzaldehyde

A1IHO

A1IHO
Name:	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one
Formula:	C21 H21 F5 N4 O2
SMILES:	Fc1ccc(cc1F)N2C(=O)CCCC23CCN(CC3)c4cc(OCC(F)(F)F)ncn4
InChi:	InChI=1S/C21H21F5N4O2/c22-15-4-3-14(10-16(15)23)30-19(31)2-1-5-20(30)6-8-29(9-7-20)17-11-18(28-13-27-17)32-12-21(24,25)26/h3-4,10-11,13H,1-2,5-9,12H2
Definition date:	2024-07-09
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	1-[3,4-bis(fluoranyl)phenyl]-9-[6-[2,2,2-tris(fluoranyl)ethoxy]pyrimidin-4-yl]-1,9-diazaspiro[5.5]undecan-2-one

A1IUA

A1IUA
Name:	alpha-damascone
Formula:	C13 H20 O
SMILES:	CC=CC(=O)[CH]1C(=CCCC1(C)C)C
InChi:	InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7-8,12H,6,9H2,1-4H3/b7-5+/t12-/m0/s1
Synonyms:	(~{E})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
Definition date:	2024-11-14
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(~{E})-1-(2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one

A1IUB

A1IUB
Name:	alpha-ionone
Formula:	C13 H20 O
SMILES:	CC(=O)C=C[CH]1C(=CCCC1(C)C)C
InChi:	InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+/t12-/m0/s1
Synonyms:	(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one
Definition date:	2024-11-14
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(~{E})-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-one

A1IYU

A1IYU
Name:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
Formula:	C18 H16 N2 O3 S
SMILES:	COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccccc3C
InChi:	InChI=1S/C18H16N2O3S/c1-11-5-3-4-6-13(11)19-18-20-17(22)16(24-18)10-12-7-8-15(23-2)14(21)9-12/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-
Definition date:	2025-01-16
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one

A1IYV

A1IYV
Name:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one
Formula:	C18 H16 N2 O3 S
SMILES:	COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(C)c3
InChi:	InChI=1S/C18H16N2O3S/c1-11-4-3-5-13(8-11)19-18-20-17(22)16(24-18)10-12-6-7-15(23-2)14(21)9-12/h3-10,21H,1-2H3,(H,19,20,22)/b16-10-
Synonyms:	PEPTIDE DERIVED CHROMOPHORE
Definition date:	2025-01-16
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-(3-methylphenyl)imino-1,3-thiazolidin-4-one

A1IYY

A1IYY
Name:	(2~{Z},5~{Z})-2-(3-fluorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one
Formula:	C17 H13 F N2 O3 S
SMILES:	COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(F)c3
InChi:	InChI=1S/C17H13FN2O3S/c1-23-14-6-5-10(7-13(14)21)8-15-16(22)20-17(24-15)19-12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,20,22)/b15-8-
Definition date:	2025-01-16
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2~{Z},5~{Z})-2-(3-fluorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one

A1IYZ

A1IYZ
Name:	(2~{Z},5~{Z})-2-(3-chlorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one
Formula:	C17 H13 Cl N2 O3 S
SMILES:	COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3cccc(Cl)c3
InChi:	InChI=1S/C17H13ClN2O3S/c1-23-14-6-5-10(7-13(14)21)8-15-16(22)20-17(24-15)19-12-4-2-3-11(18)9-12/h2-9,21H,1H3,(H,19,20,22)/b15-8-
Synonyms:	CGP 53820
Definition date:	2025-01-16
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2~{Z},5~{Z})-2-(3-chlorophenyl)imino-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-1,3-thiazolidin-4-one

A1L0U

A1L0U
Name:	2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid
Formula:	C9 H11 N3 O4
SMILES:	Cc1nc(C)c(O)c(n1)C(=O)NCC(O)=O
InChi:	InChI=1S/C9H11N3O4/c1-4-8(15)7(12-5(2)11-4)9(16)10-3-6(13)14/h15H,3H2,1-2H3,(H,10,16)(H,13,14)
Definition date:	2024-04-19
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	2-[(2,6-dimethyl-5-oxidanyl-pyrimidin-4-yl)carbonylamino]ethanoic acid

A1L4E

A1L4E
Name:	5-azanyl-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol
Formula:	C13 H6 F7 N O2
SMILES:	Nc1ccc(Oc2c(F)c(F)c(c(F)c2F)C(F)(F)F)c(O)c1
InChi:	InChI=1S/C13H6F7NO2/c14-8-7(13(18,19)20)9(15)11(17)12(10(8)16)23-6-2-1-4(21)3-5(6)22/h1-3,22H,21H2
Definition date:	2024-09-26
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	5-azanyl-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol

A1L4F

A1L4F
Name:	5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol
Formula:	C22 H23 F7 N2 O3
SMILES:	Oc1cc(NCCCCCN2CCOCC2)ccc1Oc3c(F)c(F)c(c(F)c3F)C(F)(F)F
InChi:	InChI=1S/C22H23F7N2O3/c23-17-16(22(27,28)29)18(24)20(26)21(19(17)25)34-15-5-4-13(12-14(15)32)30-6-2-1-3-7-31-8-10-33-11-9-31/h4-5,12,30,32H,1-3,6-11H2
Definition date:	2024-09-26
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	5-(5-morpholin-4-ylpentylamino)-2-[2,3,5,6-tetrakis(fluoranyl)-4-(trifluoromethyl)phenoxy]phenol

AKR

AKR
Name:	ACRYLIC ACID
Formula:	C3 H4 O2
SMILES:	O=C(O)C=C
InChi:	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
Definition date:	2000-11-28
Last modified:	2025-02-21
Identifier:	prop-2-enoic acid

A1A3E

A1A3E
Name:	(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
Formula:	C11 H14 Cl N5
SMILES:	Clc1ccc(cc1)N1C(N)=NC(N)=NC1CC
InChi:	InChI=1S/C11H14ClN5/c1-2-9-15-10(13)16-11(14)17(9)8-5-3-7(12)4-6-8/h3-6,9H,2H2,1H3,(H4,13,14,15,16)/t9-/m0/s1
Definition date:	2024-08-23
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(6S)-1-(4-chlorophenyl)-6-ethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine

A1AFF

A1AFF
Name:	(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine
Formula:	C13 H18 N2 O2 S2
SMILES:	O=S(=O)(N1CCC(N1)c1ccccc1)C1CCCS1
InChi:	InChI=1S/C13H18N2O2S2/c16-19(17,13-7-4-10-18-13)15-9-8-12(14-15)11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2/t12-,13+/m0/s1
Definition date:	2024-02-23
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(3S)-3-phenyl-1-[(2R)-thiolane-2-sulfonyl]pyrazolidine

A1BG8

A1BG8
Name:	N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide
Formula:	C16 H15 N5 O
SMILES:	O=C(Nc1cn(C)nc1)c1ccccc1c1cnc(C)nc1
InChi:	InChI=1S/C16H15N5O/c1-11-17-7-12(8-18-11)14-5-3-4-6-15(14)16(22)20-13-9-19-21(2)10-13/h3-10H,1-2H3,(H,20,22)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(1-methyl-1H-pyrazol-4-yl)-2-(2-methylpyrimidin-5-yl)benzamide

A1BG9

A1BG9
Name:	4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide
Formula:	C15 H19 N5 O
SMILES:	Cc1nc([NH]c1C(=O)Nc1ccccn1)C1CCCNC1
InChi:	InChI=1S/C15H19N5O/c1-10-13(15(21)19-12-6-2-3-8-17-12)20-14(18-10)11-5-4-7-16-9-11/h2-3,6,8,11,16H,4-5,7,9H2,1H3,(H,18,20)(H,17,19,21)/t11-/m0/s1
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	4-methyl-2-[(3S)-piperidin-3-yl]-N-(pyridin-2-yl)-1H-imidazole-5-carboxamide

A1BGQ

A1BGQ
Name:	N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide
Formula:	C22 H27 N3 O2
SMILES:	O=C(C(Cc1ccc(CN)cc1)NC(=O)c1ccccc1)N1CCCCC1
InChi:	InChI=1S/C22H27N3O2/c23-16-18-11-9-17(10-12-18)15-20(22(27)25-13-5-2-6-14-25)24-21(26)19-7-3-1-4-8-19/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,26)/t20-/m0/s1
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide

A1BGR

A1BGR
Name:	N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide
Formula:	C16 H18 Cl N3 O5
SMILES:	O=C(Nc1cc(cc(Cl)c1)C(=O)NC(C)(C)CO)C1=CC(=O)N(C)O1
InChi:	InChI=1S/C16H18ClN3O5/c1-16(2,8-21)19-14(23)9-4-10(17)6-11(5-9)18-15(24)12-7-13(22)20(3)25-12/h4-7,21H,8H2,1-3H3,(H,18,24)(H,19,23)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-{3-chloro-5-[(1-hydroxy-2-methylpropan-2-yl)carbamoyl]phenyl}-2-methyl-3-oxo-2,3-dihydro-1,2-oxazole-5-carboxamide

A1BGU

A1BGU
Name:	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
Formula:	C15 H18 N6 O
SMILES:	O=C(Nc1cn(C)nc1)c1ccc2nc(NC(C)C)[NH]c2c1
InChi:	InChI=1S/C15H18N6O/c1-9(2)17-15-19-12-5-4-10(6-13(12)20-15)14(22)18-11-7-16-21(3)8-11/h4-9H,1-3H3,(H,18,22)(H2,17,19,20)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(1-methyl-1H-pyrazol-4-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide

A1BGV

A1BGV
Name:	N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide
Formula:	C16 H18 N6 O2
SMILES:	NC(=O)c1cc(c[NH]1)NC(=O)c1ccc2nc(NC(C)C)[NH]c2c1
InChi:	InChI=1S/C16H18N6O2/c1-8(2)19-16-21-11-4-3-9(5-12(11)22-16)15(24)20-10-6-13(14(17)23)18-7-10/h3-8,18H,1-2H3,(H2,17,23)(H,20,24)(H2,19,21,22)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	N-(5-carbamoyl-1H-pyrrol-3-yl)-2-[(propan-2-yl)amino]-1H-1,3-benzimidazole-6-carboxamide

A1BGY

A1BGY
Name:	5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide
Formula:	C16 H19 N3 O
SMILES:	O=C(Nc1ccncc1C)c1cc(C2CC2)n(C)c1C
InChi:	InChI=1S/C16H19N3O/c1-10-9-17-7-6-14(10)18-16(20)13-8-15(12-4-5-12)19(3)11(13)2/h6-9,12H,4-5H2,1-3H3,(H,17,18,20)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	5-cyclopropyl-1,2-dimethyl-N-(3-methylpyridin-4-yl)-1H-pyrrole-3-carboxamide

A1BGZ

A1BGZ
Name:	(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide
Formula:	C18 H18 N4 O2
SMILES:	O=C(Nc1cn(C)nc1)c1ccccc1c1ccnc(COC)c1
InChi:	InChI=1S/C18H18N4O2/c1-22-11-15(10-20-22)21-18(23)17-6-4-3-5-16(17)13-7-8-19-14(9-13)12-24-2/h3-11H,12H2,1-2H3,(H,21,23)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	(2M)-2-[2-(methoxymethyl)pyridin-4-yl]-N-(1-methyl-1H-pyrazol-4-yl)benzamide

A1BHA

A1BHA
Name:	4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine
Formula:	C14 H18 N6 O2
SMILES:	COc1nc(nc(COc2cncnc2)c1)N1CCNCC1
InChi:	InChI=1S/C14H18N6O2/c1-21-13-6-11(9-22-12-7-16-10-17-8-12)18-14(19-13)20-4-2-15-3-5-20/h6-8,10,15H,2-5,9H2,1H3
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	4-methoxy-2-(piperazin-1-yl)-6-{[(pyrimidin-5-yl)oxy]methyl}pyrimidine

A1BHC

A1BHC
Name:	3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
Formula:	C21 H28 Cl N3 O3
SMILES:	Clc1cc(cc(NCc2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO
InChi:	InChI=1S/C21H28ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-10,23,26-27H,11-13H2,1-4H3,(H,24,28)
Definition date:	2024-11-11
Last modified:	2025-02-21
Release date:	2025-02-26
Identifier:	3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide

<42 43 44 45 46 47 484950 51 52 53 54 55 56 57 >

243531

PDB entries from 2025-10-22

PDB statistics

PDBj update info

Contact PDBj

numon