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X3W

X3W
Name:	1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
Formula:	C22 H27 N5 O4
SMILES:	CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)N1CCCC1C(N)=O
InChi:	InChI=1S/C22H27N5O4/c1-13(2)17-12-31-22(29)27(17)19-11-25-8-9-30-18-10-14(5-6-15(18)21(25)24-19)26-7-3-4-16(26)20(23)28/h5-6,10-11,13,16-17H,3-4,7-9,12H2,1-2H3,(H2,23,28)/t16-,17-/m0/s1
Definition date:	2022-10-26
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide

WPB

WPB
Name:	(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
Formula:	C22 H20 F N5 O2
SMILES:	Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3ncnc(N)c32)c(C)c1
InChi:	InChI=1S/C22H20FN5O2/c1-12-8-15(27-22(30)19(29)13-4-3-5-14(23)9-13)6-7-16(12)17-10-28(2)21-18(17)20(24)25-11-26-21/h3-11,19,29H,1-2H3,(H,27,30)(H2,24,25,26)/t19-/m1/s1
Definition date:	2022-10-10
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2R)-N-[(4M)-4-(4-amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

WPX

WPX
Name:	(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide
Formula:	C23 H22 F N5 O2
SMILES:	Fc1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:	InChI=1S/C23H22FN5O2/c1-12-9-16(28-23(31)20(30)14-5-4-6-15(24)10-14)7-8-17(12)18-11-29(3)22-19(18)21(25)26-13(2)27-22/h4-11,20,30H,1-3H3,(H,28,31)(H2,25,26,27)/t20-/m1/s1
Definition date:	2022-10-11
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-(3-fluorophenyl)-2-hydroxyacetamide

WQ2

WQ2
Name:	(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide
Formula:	C24 H22 F3 N5 O2
SMILES:	FC(F)(F)c1cccc(c1)C(O)C(=O)Nc1ccc(c2cn(C)c3nc(C)nc(N)c32)c(C)c1
InChi:	InChI=1S/C24H22F3N5O2/c1-12-9-16(31-23(34)20(33)14-5-4-6-15(10-14)24(25,26)27)7-8-17(12)18-11-32(3)22-19(18)21(28)29-13(2)30-22/h4-11,20,33H,1-3H3,(H,31,34)(H2,28,29,30)/t20-/m1/s1
Definition date:	2022-10-11
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2R)-N-[(4M)-4-(4-amino-2,7-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-2-hydroxy-2-[3-(trifluoromethyl)phenyl]acetamide

QEU

QEU
Name:	4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol
Formula:	C18 H26 N4 O3
SMILES:	COc1cc2c(cc1OC)ncnc2N1CCN(CCCCO)CC1
InChi:	InChI=1S/C18H26N4O3/c1-24-16-11-14-15(12-17(16)25-2)19-13-20-18(14)22-8-6-21(7-9-22)5-3-4-10-23/h11-13,23H,3-10H2,1-2H3
Definition date:	2022-06-07
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]butan-1-ol

NWX

NWX
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C12 H16 N5 O13 P3
SMILES:	Nc1ncnn2c1ccc2[C]3(O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O)C#N
InChi:	InChI=1S/C12H16N5O13P3/c13-4-12(8-2-1-6-11(14)15-5-16-17(6)8)10(19)9(18)7(28-12)3-27-32(23,24)30-33(25,26)29-31(20,21)22/h1-2,5,7,9-10,18-19H,3H2,(H,23,24)(H,25,26)(H2,14,15,16)(H2,20,21,22)/t7-,9-,10-,12+/m1/s1
Synonyms:	Remdesivir triphosphate
Definition date:	2022-04-13
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-(4-azanylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

QIJ

QIJ
Name:	4-amino-8-methylpteridine-2,7(1H,8H)-dione
Formula:	C7 H7 N5 O2
SMILES:	O=C1NC2=C(N=CC(=O)N2C)C(N)=N1
InChi:	InChI=1S/C7H7N5O2/c1-12-3(13)2-9-4-5(8)10-7(14)11-6(4)12/h2H,1H3,(H3,8,10,11,14)
Definition date:	2022-06-12
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-amino-8-methylpteridine-2,7(1H,8H)-dione

P0U

P0U
Name:	(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one
Formula:	C14 H17 N O3
SMILES:	COc1cc2C=CN(C)C(=O)[CH](C)c2cc1OC
InChi:	InChI=1S/C14H17NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h5-9H,1-4H3/t9-/m1/s1
Definition date:	2022-09-29
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(1~{R})-7,8-dimethoxy-1,3-dimethyl-1~{H}-3-benzazepin-2-one

QAX

QAX
Name:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol
Formula:	C17 H23 N3 O3
SMILES:	Oc1ncnc2cc(OCCCN3CCCCC3)c(OC)cc21
InChi:	InChI=1S/C17H23N3O3/c1-22-15-10-13-14(18-12-19-17(13)21)11-16(15)23-9-5-8-20-6-3-2-4-7-20/h10-12H,2-9H2,1H3,(H,18,19,21)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-ol

QB3

QB3
Name:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol
Formula:	C16 H21 N3 O3
SMILES:	CN1CCC(COc2cc3ncnc(O)c3cc2OC)CC1
InChi:	InChI=1S/C16H21N3O3/c1-19-5-3-11(4-6-19)9-22-15-8-13-12(7-14(15)21-2)16(20)18-10-17-13/h7-8,10-11H,3-6,9H2,1-2H3,(H,17,18,20)
Definition date:	2022-06-05
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-ol

WE9

WE9
Name:	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:	C18 H19 Cl N4 O
SMILES:	Clc1ccc2Nc3ccccc3C(=Nc2c1)N1CC[N+]([O-])(C)CC1
InChi:	InChI=1S/C18H19ClN4O/c1-23(24)10-8-22(9-11-23)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3
Definition date:	2022-09-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	8-chloro-11-(4-methyl-4-oxo-4lambda~5~-piperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

WEC

WEC
Name:	11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine
Formula:	C18 H20 N4
SMILES:	CN1CCN(CC1)C1=Nc2ccccc2Nc2ccccc12
InChi:	InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)18-14-6-2-3-7-15(14)19-16-8-4-5-9-17(16)20-18/h2-9,19H,10-13H2,1H3
Definition date:	2022-09-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	11-(4-methylpiperazin-1-yl)-5H-dibenzo[b,e][1,4]diazepine

P3R

P3R
Name:	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one
Formula:	C14 H19 N O3
SMILES:	COc1cc2CCN(C)C(=O)[CH](C)c2cc1OC
InChi:	InChI=1S/C14H19NO3/c1-9-11-8-13(18-4)12(17-3)7-10(11)5-6-15(2)14(9)16/h7-9H,5-6H2,1-4H3/t9-/m1/s1
Definition date:	2022-09-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(5~{R})-7,8-dimethoxy-3,5-dimethyl-2,5-dihydro-1~{H}-3-benzazepin-4-one

P4M

P4M
Name:	7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one
Formula:	C13 H15 N O3
SMILES:	COc1cc2CC(=O)N(C)C=Cc2cc1OC
InChi:	InChI=1S/C13H15NO3/c1-14-5-4-9-6-11(16-2)12(17-3)7-10(9)8-13(14)15/h4-7H,8H2,1-3H3
Synonyms:	7,8-dimethoxy-3-methyl-1,3-dihydro-2H-benzo[d]azepin-2-one
Definition date:	2022-09-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	7,8-dimethoxy-3-methyl-1~{H}-3-benzazepin-2-one

P4X

P4X
Name:	(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one
Formula:	C18 H21 N3 O3
SMILES:	C[CH]1C(=O)N(C)C=C(c2cnn(C)c2)c3cc(ccc13)[CH](O)CO
InChi:	InChI=1S/C18H21N3O3/c1-11-14-5-4-12(17(23)10-22)6-15(14)16(9-20(2)18(11)24)13-7-19-21(3)8-13/h4-9,11,17,22-23H,10H2,1-3H3/t11-,17+/m1/s1
Definition date:	2022-09-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(1~{R})-7-[(1~{R})-1,2-bis(oxidanyl)ethyl]-1,3-dimethyl-5-(1-methylpyrazol-4-yl)-1~{H}-3-benzazepin-2-one

AQI

AQI
Name:	(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone
Formula:	C13 H8 F N O6
SMILES:	Oc1cc(F)cc(c1)C(=O)c2cc(O)c(O)c(c2)[N+]([O-])=O
InChi:	InChI=1S/C13H8FNO6/c14-8-1-6(2-9(16)5-8)12(18)7-3-10(15(20)21)13(19)11(17)4-7/h1-5,16-17,19H
Synonyms:	(3,4-dihydroxy-5-nitrophenyl)-(3-fluoro-5-hydroxyphenyl)methanone
Definition date:	2021-11-30
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(3-fluoranyl-5-oxidanyl-phenyl)-[3-nitro-4,5-bis(oxidanyl)phenyl]methanone

9L6

9L6
Name:	cyclopropylmethanamine
Formula:	C4 H9 N
SMILES:	NCC1CC1
InChi:	InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	cyclopropylmethanamine

9NN

9NN
Name:	4-(aminomethyl)pyridin-2-amine
Formula:	C6 H9 N3
SMILES:	NCc1ccnc(N)c1
InChi:	InChI=1S/C6H9N3/c7-4-5-1-2-9-6(8)3-5/h1-3H,4,7H2,(H2,8,9)
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-(aminomethyl)pyridin-2-amine

9OI

9OI
Name:	1,3-oxazol-4-ylmethanamine
Formula:	C4 H6 N2 O
SMILES:	NCc1cocn1
InChi:	InChI=1S/C4H6N2O/c5-1-4-2-7-3-6-4/h2-3H,1,5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,3-oxazol-4-ylmethanamine

9OX

9OX
Name:	1,4-oxazepane
Formula:	C5 H11 N O
SMILES:	C1CNCCOC1
InChi:	InChI=1S/C5H11NO/c1-2-6-3-5-7-4-1/h6H,1-5H2
Definition date:	2021-11-19
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	1,4-oxazepane

554

554
Name:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid
Formula:	C12 H20 N2 O7
SMILES:	O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1
Definition date:	2022-02-02
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid

9W9

9W9
Name:	3-oxidanylbenzenecarbonitrile
Formula:	C7 H5 N O
SMILES:	Oc1cccc(c1)C#N
InChi:	InChI=1S/C7H5NO/c8-5-6-2-1-3-7(9)4-6/h1-4,9H
Synonyms:	Darunavir
Definition date:	2021-11-22
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	3-oxidanylbenzenecarbonitrile

A7X

A7X
Name:	4-[(E)-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid
Formula:	C17 H14 N2 O3
SMILES:	CN1C(=O)C(=Cc2ccc(cc2)C(O)=O)c3ccc(N)cc13
InChi:	InChI=1S/C17H14N2O3/c1-19-15-9-12(18)6-7-13(15)14(16(19)20)8-10-2-4-11(5-3-10)17(21)22/h2-9H,18H2,1H3,(H,21,22)/b14-8+
Synonyms:	(E)-4-((6-amino-1-methyl-2-oxoindolin-3-ylidene)methyl)benzoic acid
Definition date:	2021-11-25
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	4-[(~{E})-(6-azanyl-1-methyl-2-oxidanylidene-indol-3-ylidene)methyl]benzoic acid

5ZS

5ZS
Name:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid
Formula:	C13 H22 N2 O7
SMILES:	O[CH](CCN[CH](CCN1CCC[CH]1C(O)=O)C(O)=O)C(O)=O
InChi:	InChI=1S/C13H22N2O7/c16-10(13(21)22)3-5-14-8(11(17)18)4-7-15-6-1-2-9(15)12(19)20/h8-10,14,16H,1-7H2,(H,17,18)(H,19,20)(H,21,22)/t8-,9-,10-/m0/s1
Definition date:	2022-02-08
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]pyrrolidine-2-carboxylic acid

G2E

G2E
Name:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one
Formula:	C21 H21 N O4
SMILES:	CCCCCN1C(=O)[C]2(COc3cc4OCOc4cc23)c5ccccc15
InChi:	InChI=1S/C21H21NO4/c1-2-3-6-9-22-16-8-5-4-7-14(16)21(20(22)23)12-24-17-11-19-18(10-15(17)21)25-13-26-19/h4-5,7-8,10-11H,2-3,6,9,12-13H2,1H3/t21-/m1/s1
Definition date:	2022-05-03
Last modified:	2022-11-25
Release date:	2022-11-30
Identifier:	(7~{R})-1'-pentylspiro[6~{H}-furo[3,2-f][1,3]benzodioxole-7,3'-indole]-2'-one

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