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: 44195 results BIRD

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

3CN

3CN
Name:	3-AMINOPROPANE
Formula:	C3 H9 N
SMILES:	NCCC
InChi:	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3
Definition date:	1999-11-01
Last modified:	2025-02-19
Identifier:	propan-1-amine

MYR

MYR
Name:	MYRISTIC ACID
Formula:	C14 H28 O2
SMILES:	O=C(O)CCCCCCCCCCCCC
InChi:	InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
Definition date:	1999-07-07
Last modified:	2025-02-18
Identifier:	tetradecanoic acid

C2K

C2K
Name:	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide
Formula:	C25 H23 Cl F3 N3 O4
SMILES:	FC(F)(F)c1ccc2C(=O)N[CH](Cc3ccc(OCCCCOc2c1)c(Cl)c3)C(=O)NC4(CC4)C#N
InChi:	InChI=1S/C25H23ClF3N3O4/c26-18-11-15-3-6-20(18)35-9-1-2-10-36-21-13-16(25(27,28)29)4-5-17(21)22(33)31-19(12-15)23(34)32-24(14-30)7-8-24/h3-6,11,13,19H,1-2,7-10,12H2,(H,31,33)(H,32,34)/t19-/m0/s1
Definition date:	2017-11-08
Last modified:	2025-02-18
Release date:	2018-04-11
Identifier:	(3~{S})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,18(22),19-hexaene-3-carboxamide

A1A7Y

A1A7Y
Name:	9-cyclopentyl-9H-purin-6-amine
Formula:	C10 H13 N5
SMILES:	Nc1ncnc2c1ncn2C1CCCC1
InChi:	InChI=1S/C10H13N5/c11-9-8-10(13-5-12-9)15(6-14-8)7-3-1-2-4-7/h5-7H,1-4H2,(H2,11,12,13)
Definition date:	2024-09-17
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	9-cyclopentyl-9H-purin-6-amine

A1AEE

A1AEE
Name:	2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium
Formula:	C30 H26 N5 O S
SMILES:	CN1C=C/C(=Cc2sc3ccccc3[n+]2CC(=O)NCc2ccccc2n2cccn2)c2ccccc21
InChi:	InChI=1S/C30H25N5OS/c1-33-18-15-22(24-10-3-5-12-26(24)33)19-30-34(27-13-6-7-14-28(27)37-30)21-29(36)31-20-23-9-2-4-11-25(23)35-17-8-16-32-35/h2-19H,20-21H2,1H3/p+1
Synonyms:	365A-087
Definition date:	2024-02-07
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-3-[2-oxo-2-({[(2P)-2-(1H-pyrazol-1-yl)phenyl]methyl}amino)ethyl]-1,3-benzothiazol-3-ium

A1AEF

A1AEF
Name:	3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium
Formula:	C27 H23 F N3 O S
SMILES:	Fc1ccccc1CNC(=O)C[n+]1c2ccccc2sc1C=C1/C=CN(C)c2ccccc21
InChi:	InChI=1S/C27H22FN3OS/c1-30-15-14-19(21-9-3-5-11-23(21)30)16-27-31(24-12-6-7-13-25(24)33-27)18-26(32)29-17-20-8-2-4-10-22(20)28/h2-16H,17-18H2,1H3/p+1
Synonyms:	365A-088
Definition date:	2024-02-07
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	3-(2-{[(2-fluorophenyl)methyl]amino}-2-oxoethyl)-2-[(E)-(1-methylquinolin-4(1H)-ylidene)methyl]-1,3-benzothiazol-3-ium

W5T

W5T
Name:	~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide
Formula:	C14 H19 Cl N2 O3 S
SMILES:	CC(=O)NCC1CCN(CC1)[S](=O)(=O)c2ccc(Cl)cc2
InChi:	InChI=1S/C14H19ClN2O3S/c1-11(18)16-10-12-6-8-17(9-7-12)21(19,20)14-4-2-13(15)3-5-14/h2-5,12H,6-10H2,1H3,(H,16,18)
Definition date:	2023-09-25
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	~{N}-[[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]methyl]ethanamide

JY9

JY9
Name:	4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite
Formula:	C27 H31 N4 O5 P
SMILES:	NCc1cccc2c(CCCCOP(O)O)cc(nc12)C(=O)Nc3ccc(CCCO)c4cccnc34
InChi:	InChI=1S/C27H31N4O5P/c28-17-20-7-3-9-22-19(6-1-2-15-36-37(34)35)16-24(30-25(20)22)27(33)31-23-12-11-18(8-5-14-32)21-10-4-13-29-26(21)23/h3-4,7,9-13,16,32,34-35H,1-2,5-6,8,14-15,17,28H2,(H,31,33)
Definition date:	2023-08-10
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	4-[8-(aminomethyl)-2-[[5-(3-oxidanylpropyl)quinolin-8-yl]carbamoyl]quinolin-4-yl]butyl dihydrogen phosphite

PAB

PAB
Name:	4-AMINOBENZOIC ACID
Formula:	C7 H7 N O2
SMILES:	O=C(O)c1ccc(N)cc1
InChi:	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)
Definition date:	1999-07-08
Last modified:	2025-02-14
Identifier:	4-aminobenzoic acid

A1BTZ

A1BTZ
Name:	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one
Formula:	C4 H10 N O5 P
SMILES:	NC1(COP(=O)(O)OC1)CO
InChi:	InChI=1S/C4H10NO5P/c5-4(1-6)2-9-11(7,8)10-3-4/h6H,1-3,5H2,(H,7,8)
Definition date:	2025-01-21
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one

A1D7R

A1D7R
Name:	(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid
Formula:	C16 H20 N2 O2
SMILES:	CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[nH]c2c1
InChi:	InChI=1S/C16H20N2O2/c1-10(2)3-4-11-5-6-13-12(8-14(17)16(19)20)9-18-15(13)7-11/h3,5-7,9,14,18H,4,8,17H2,1-2H3,(H,19,20)/t14-/m0/s1
Synonyms:	6-dimethylallyl-L-tryptophan
Definition date:	2024-04-12
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid

A1D7V

A1D7V
Name:	(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine
Formula:	C15 H18 N2 O
SMILES:	CC(C)=CCc1ccc2c(CC=NO)c[nH]c2c1
InChi:	InChI=1S/C15H18N2O/c1-11(2)3-4-12-5-6-14-13(7-8-17-18)10-16-15(14)9-12/h3,5-6,8-10,16,18H,4,7H2,1-2H3/b17-8-
Definition date:	2024-04-12
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine

A1EEE

A1EEE
Name:	(6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C26 H30 F3 N7 O3
SMILES:	FC(F)(F)CCCNC(=O)N1CCC(=O)N2[CH]1CN(Cc3cccc4ccccc34)C(=O)[CH]2CCCN=[N+]=[N-]
InChi:	InChI=1S/C26H30F3N7O3/c27-26(28,29)12-5-13-31-25(39)35-15-11-23(37)36-21(10-4-14-32-33-30)24(38)34(17-22(35)36)16-19-8-3-7-18-6-1-2-9-20(18)19/h1-3,6-9,21-22H,4-5,10-17H2,(H,31,39)/t21-,22+/m0/s1
Definition date:	2024-10-20
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-(3-azidopropyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

A1EEF

A1EEF
Name:	(6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C30 H30 N6 O3
SMILES:	O=C1CCN([CH]2CN(Cc3cccc4ccccc34)C(=O)[CH](Cc5[nH]cnc5)N12)C(=O)NCc6ccccc6
InChi:	InChI=1S/C30H30N6O3/c37-28-13-14-35(30(39)32-16-21-7-2-1-3-8-21)27-19-34(18-23-11-6-10-22-9-4-5-12-25(22)23)29(38)26(36(27)28)15-24-17-31-20-33-24/h1-12,17,20,26-27H,13-16,18-19H2,(H,31,33)(H,32,39)/t26-,27+/m0/s1
Definition date:	2024-10-20
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-(1~{H}-imidazol-5-ylmethyl)-8-(naphthalen-1-ylmethyl)-4,7-bis(oxidanylidene)-~{N}-(phenylmethyl)-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

A1EEK

A1EEK
Name:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide
Formula:	C28 H35 F3 N4 O4
SMILES:	CC[CH](C)[CH]1N2[CH](CN(Cc3ccc(OC)c4ccccc34)C1=O)N(CCC2=O)C(=O)NCCCC(F)(F)F
InChi:	InChI=1S/C28H35F3N4O4/c1-4-18(2)25-26(37)33(16-19-10-11-22(39-3)21-9-6-5-8-20(19)21)17-23-34(15-12-24(36)35(23)25)27(38)32-14-7-13-28(29,30)31/h5-6,8-11,18,23,25H,4,7,12-17H2,1-3H3,(H,32,38)/t18-,23+,25-/m0/s1
Definition date:	2024-10-22
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	(6~{S},9~{a}~{S})-6-[(2~{S})-butan-2-yl]-8-[(4-methoxynaphthalen-1-yl)methyl]-4,7-bis(oxidanylidene)-~{N}-[4,4,4-tris(fluoranyl)butyl]-3,6,9,9~{a}-tetrahydro-2~{H}-pyrazino[1,2-a]pyrimidine-1-carboxamide

A1H3Y

A1H3Y
Name:	2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol
Formula:	C17 H17 N O2
SMILES:	OCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChi:	InChI=1S/C17H17NO2/c19-9-8-14-11-18-17-7-6-15(10-16(14)17)20-12-13-4-2-1-3-5-13/h1-7,10-11,18-19H,8-9,12H2
Definition date:	2024-02-08
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	2-(5-phenylmethoxy-1~{H}-indol-3-yl)ethanol

A1H3Z

A1H3Z
Name:	4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one
Formula:	C19 H19 N O2
SMILES:	CC(=O)CCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChi:	InChI=1S/C19H19NO2/c1-14(21)7-8-16-12-20-19-10-9-17(11-18(16)19)22-13-15-5-3-2-4-6-15/h2-6,9-12,20H,7-8,13H2,1H3
Definition date:	2024-02-08
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	4-(5-phenylmethoxy-1~{H}-indol-3-yl)butan-2-one

A1IHA

A1IHA
Name:	2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide
Formula:	C48 H65 N5 O6 S
SMILES:	Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)COCCOCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
InChi:	InChI=1S/C48H65N5O6S/c1-34-22-35(2)47(36(3)23-34)60(56,57)52-41-15-16-43-42(27-41)51-44(53(43)32-37-12-8-7-9-13-37)14-10-5-4-6-11-17-49-46(55)33-59-21-20-58-19-18-50-45(54)31-48-28-38-24-39(29-48)26-40(25-38)30-48/h7-9,12-13,15-16,22-23,27,38-40,52H,4-6,10-11,14,17-21,24-26,28-33H2,1-3H3,(H,49,55)(H,50,54)/t38?,39?,40?,48-
Definition date:	2024-07-05
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	2-(1-adamantyl)-~{N}-[2-[2-[2-oxidanylidene-2-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptylamino]ethoxy]ethoxy]ethyl]ethanamide

A1IHB

A1IHB
Name:	2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide
Formula:	C42 H54 N4 O3 S
SMILES:	Cc1cc(C)c(c(C)c1)[S](=O)(=O)Nc2ccc3n(Cc4ccccc4)c(CCCCCCCNC(=O)CC56CC7CC(CC(C7)C5)C6)nc3c2
InChi:	InChI=1S/C42H54N4O3S/c1-29-18-30(2)41(31(3)19-29)50(48,49)45-36-15-16-38-37(23-36)44-39(46(38)28-32-12-8-7-9-13-32)14-10-5-4-6-11-17-43-40(47)27-42-24-33-20-34(25-42)22-35(21-33)26-42/h7-9,12-13,15-16,18-19,23,33-35,45H,4-6,10-11,14,17,20-22,24-28H2,1-3H3,(H,43,47)/t33?,34?,35?,42-
Definition date:	2024-07-05
Last modified:	2025-02-14
Release date:	2025-02-19
Identifier:	2-(1-adamantyl)-~{N}-[7-[1-(phenylmethyl)-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzimidazol-2-yl]heptyl]ethanamide

<44 45 46 47 48 49 505152 53 54 55 56 57 58 59 >

243083

PDB entries from 2025-10-15

PDB statistics

PDBj update info

Contact PDBj

numon