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: 40162 results BIRD

9M0

9M0
Name:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:	C22 H13 F N2 O4 S
SMILES:	c56c(C(c1c(c(nc1c2sccn2)Cc4cc3OCOc3cc4)O5)=O)c(F)ccc6
InChi:	InChI=1S/C22H13FN2O4S/c23-12-2-1-3-15-17(12)20(26)18-19(22-24-6-7-30-22)25-13(21(18)29-15)8-11-4-5-14-16(9-11)28-10-27-14/h1-7,9,25H,8,10H2
Definition date:	2018-05-31
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one

9T9

9T9
Name:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one
Formula:	C29 H28 F N5 O4 S
SMILES:	c1c(c7c(cc1NCCN2CCN(CC2)C)Oc3c(c(nc3Cc5cc4OCOc4cc5)c6nccs6)C7=O)F
InChi:	InChI=1S/C29H28FN5O4S/c1-34-7-9-35(10-8-34)6-4-31-18-14-19(30)24-23(15-18)39-28-20(12-17-2-3-21-22(13-17)38-16-37-21)33-26(25(28)27(24)36)29-32-5-11-40-29/h2-3,5,11,13-15,31,33H,4,6-10,12,16H2,1H3
Definition date:	2018-07-26
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	3-[(2H-1,3-benzodioxol-5-yl)methyl]-8-fluoro-6-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1-(1,3-thiazol-2-yl)[1]benzopyrano[2,3-c]pyrrol-9(2H)-one

BUH

BUH
Name:	~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide
Formula:	C19 H15 Cl F7 N5 O2
SMILES:	C[C]1(CO[C](C)(C(=N1)N)C(F)(F)F)c2nc(NC(=O)c3ncc(cc3Cl)C(F)(F)F)ccc2F
InChi:	InChI=1S/C19H15ClF7N5O2/c1-16(7-34-17(2,15(28)32-16)19(25,26)27)13-10(21)3-4-11(30-13)31-14(33)12-9(20)5-8(6-29-12)18(22,23)24/h3-6H,7H2,1-2H3,(H2,28,32)(H,30,31,33)/t16-,17+/m0/s1
Definition date:	2017-10-13
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	~{N}-[6-[(3~{R},6~{R})-5-azanyl-3,6-dimethyl-6-(trifluoromethyl)-2~{H}-1,4-oxazin-3-yl]-5-fluoranyl-pyridin-2-yl]-3-chloranyl-5-(trifluoromethyl)pyridine-2-carboxamide

CGY

CGY
Name:	(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol
Formula:	C10 H17 N4 O8 P
SMILES:	c1(cc(c(N)nc1N)N(O)O)C2OC(C(C2)O)COP(=O)(O)O
InChi:	InChI=1S/C10H17N4O8P/c11-9-4(1-5(14(16)17)10(12)13-9)7-2-6(15)8(22-7)3-21-23(18,19)20/h1,6-8,15-17H,2-3H2,(H4,11,12,13)(H2,18,19,20)/t6-,7+,8+/m0/s1
Definition date:	2017-09-22
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	(1R)-1,4-anhydro-2-deoxy-1-[2,6-diamino-5-(dihydroxyamino)pyridin-3-yl]-5-O-phosphono-D-erythro-pentitol

CJ1

CJ1
Name:	7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol
Formula:	C11 H14 N3 O8 P
SMILES:	c3(nc2n(C1CC(C(COP(O)(=O)O)O1)O)ccc2c(n3)O)O
InChi:	InChI=1S/C11H14N3O8P/c15-6-3-8(22-7(6)4-21-23(18,19)20)14-2-1-5-9(14)12-11(17)13-10(5)16/h1-2,6-8,15H,3-4H2,(H2,18,19,20)(H2,12,13,16,17)/t6-,7+,8+/m0/s1
Definition date:	2017-09-22
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	7-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diol

CJ8

CJ8
Name:	(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide
Formula:	C10 H20 N2 O4
SMILES:	CCCNC(=O)[CH](O)[CH](O)C(=O)NCCC
InChi:	InChI=1S/C10H20N2O4/c1-3-5-11-9(15)7(13)8(14)10(16)12-6-4-2/h7-8,13-14H,3-6H2,1-2H3,(H,11,15)(H,12,16)/t7-,8-/m1/s1
Definition date:	2017-11-28
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	(2~{R},3~{R})-2,3-bis(oxidanyl)-~{N},~{N}'-dipropyl-butanediamide

CJE

CJE
Name:	ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate
Formula:	C7 H12 O3
SMILES:	CCOC(=O)[CH](C)C(C)=O
InChi:	InChI=1S/C7H12O3/c1-4-10-7(9)5(2)6(3)8/h5H,4H2,1-3H3/t5-/m1/s1
Definition date:	2017-11-28
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	ethyl (2~{R})-2-methyl-3-oxidanylidene-butanoate

8TU

8TU
Name:	(6R,8S,9S)-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid
Formula:	C16 H32 O6
SMILES:	CCC[CH](CC(C)(O)O)[CH](CO)C[CH](O)CCCCC(O)=O
InChi:	InChI=1S/C16H32O6/c1-3-6-12(10-16(2,21)22)13(11-17)9-14(18)7-4-5-8-15(19)20/h12-14,17-18,21-22H,3-11H2,1-2H3,(H,19,20)/t12-,13+,14+/m0/s1
Definition date:	2017-09-20
Last modified:	2018-09-14
Release date:	2018-09-19
Identifier:	(6~{R},8~{S},9~{S})-8-(hydroxymethyl)-6,11,11-tris(oxidanyl)-9-propyl-dodecanoic acid

NOS

NOS
Name:	INOSINE
Formula:	C10 H12 N4 O5
SMILES:	OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3C(=O)NC=Nc23
InChi:	InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
Definition date:	1999-07-08
Last modified:	2018-09-13
Identifier:	9-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1~{H}-purin-6-one

HRY

HRY
Name:	5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one
Formula:	C29 H34 Cl N7 O
SMILES:	n3c2ccc(C=1C=CC(=O)N(C=1)C)cc2c(nc3N4CCN(CC4)CCN(C)C)NCc5cc(Cl)ccc5
InChi:	InChI=1S/C29H34ClN7O/c1-34(2)11-12-36-13-15-37(16-14-36)29-32-26-9-7-22(23-8-10-27(38)35(3)20-23)18-25(26)28(33-29)31-19-21-5-4-6-24(30)17-21/h4-10,17-18,20H,11-16,19H2,1-3H3,(H,31,32,33)
Definition date:	2018-07-19
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	5-(4-{[(3-chlorophenyl)methyl]amino}-2-{4-[2-(dimethylamino)ethyl]piperazin-1-yl}quinazolin-6-yl)-1-methylpyridin-2(1H)-one

FYH

FYH
Name:	3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide
Formula:	C19 H19 F3 N2 O3
SMILES:	FC(F)(F)Oc1ccc(NC(=O)c2cccc(CN3CCOCC3)c2)cc1
InChi:	InChI=1S/C19H19F3N2O3/c20-19(21,22)27-17-6-4-16(5-7-17)23-18(25)15-3-1-2-14(12-15)13-24-8-10-26-11-9-24/h1-7,12H,8-11,13H2,(H,23,25)
Definition date:	2018-08-17
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	3-(morpholin-4-ylmethyl)-~{N}-[4-(trifluoromethyloxy)phenyl]benzamide

G9K

G9K
Name:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone
Formula:	C21 H15 N3 O4
SMILES:	COc2c1c(OC=CO1)cc(c2)C(c3cnc(n3)c5c4c(cccc4)nc5)=O
InChi:	InChI=1S/C21H15N3O4/c1-26-17-8-12(9-18-20(17)28-7-6-27-18)19(25)16-11-23-21(24-16)14-10-22-15-5-3-2-4-13(14)15/h2-11,22H,1H3,(H,23,24)
Definition date:	2018-04-27
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	[2-(1H-indol-3-yl)-1H-imidazol-4-yl](8-methoxy-1,4-benzodioxin-6-yl)methanone

KGN

KGN
Name:	D-chiro inositol hexakisphosphate
Formula:	C6 H18 O24 P6
SMILES:	O[P](O)(=O)O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2-,3-,4-,5+,6+/m0/s1
Definition date:	2018-01-30
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate

N7G

N7G
Name:	(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide
Formula:	C15 H30 N2 O4
SMILES:	CC(C)(C)C(O)C(NCCC(NCCCCCOC)=O)=O
InChi:	InChI=1S/C15H30N2O4/c1-15(2,3)13(19)14(20)17-10-8-12(18)16-9-6-5-7-11-21-4/h13,19H,5-11H2,1-4H3,(H,16,18)(H,17,20)/t13-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-2-hydroxy-N-{3-[(5-methoxypentyl)amino]-3-oxopropyl}-3,3-dimethylbutanamide

K7V

K7V
Name:	neo-Inositol pentakisphosphate
Formula:	C6 H17 O21 P5
SMILES:	O[CH]1[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH](O[P](O)(O)=O)[CH]1O[P](O)(O)=O
InChi:	InChI=1S/C6H17O21P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-7H,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1-,2+,3-,4-,5+,6-
Definition date:	2018-01-31
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	[(1~{S},2~{R},4~{S},5~{R})-3-oxidanyl-2,4,5,6-tetraphosphonooxy-cyclohexyl] dihydrogen phosphate

BWA

BWA
Name:	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea
Formula:	C22 H18 N4 O3
SMILES:	c1(ccc(cc1)CN3C(=O)c2ccccc2C3=O)NC(=O)NCc4cnccc4
InChi:	InChI=1S/C22H18N4O3/c27-20-18-5-1-2-6-19(18)21(28)26(20)14-15-7-9-17(10-8-15)25-22(29)24-13-16-4-3-11-23-12-16/h1-12H,13-14H2,(H2,24,25,29)
Definition date:	2017-08-29
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-N'-[(pyridin-3-yl)methyl]urea

BWS

BWS
Name:	L-gamma-glutamyl-L-alanylglycine
Formula:	C10 H17 N3 O6
SMILES:	NC(CCC(=O)NC(C(NCC(=O)O)=O)C)C(=O)O
InChi:	InChI=1S/C10H17N3O6/c1-5(9(17)12-4-8(15)16)13-7(14)3-2-6(11)10(18)19/h5-6H,2-4,11H2,1H3,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
Definition date:	2017-08-31
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	L-gamma-glutamyl-L-alanylglycine

BXG

BXG
Name:	2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide
Formula:	C17 H12 Cl N3 O4
SMILES:	c1(cc(ccc1Cl)[N+]([O-])=O)C(Nc2ccnc3c2cc(cc3)OC)=O
InChi:	InChI=1S/C17H12ClN3O4/c1-25-11-3-5-15-13(9-11)16(6-7-19-15)20-17(22)12-8-10(21(23)24)2-4-14(12)18/h2-9H,1H3,(H,19,20,22)
Definition date:	2017-09-01
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	2-chloro-N-(6-methoxyquinolin-4-yl)-5-nitrobenzamide

BXJ

BXJ
Name:	N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide
Formula:	C34 H37 N7 O4
SMILES:	C1(=NC(C=NC1=O)c4c(c(NC(c3ccc(N2CCCCC2)cc3)=O)ccc4)C)Nc6ccc(C(N5CCOCC5)=O)c(c6)N
InChi:	InChI=1S/C34H37N7O4/c1-22-26(6-5-7-29(22)39-32(42)23-8-11-25(12-9-23)40-14-3-2-4-15-40)30-21-36-33(43)31(38-30)37-24-10-13-27(28(35)20-24)34(44)41-16-18-45-19-17-41/h5-13,20-21,30H,2-4,14-19,35H2,1H3,(H,37,38)(H,39,42)
Definition date:	2017-09-01
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	N-{3-[(2R)-6-{[3-amino-4-(morpholine-4-carbonyl)phenyl]amino}-5-oxo-2,5-dihydropyrazin-2-yl]-2-methylphenyl}-4-(piperidin-1-yl)benzamide

BXM

BXM
Name:	4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide
Formula:	C34 H37 N5 O4
SMILES:	c4(C=3C=C(Nc1ccc(cn1)C(=O)N2CCOCC2)C(=O)N(C=3)C)cccc(c4C)NC(=O)c5ccc(cc5)C(C)(C)C
InChi:	InChI=1S/C34H37N5O4/c1-22-27(7-6-8-28(22)37-31(40)23-9-12-26(13-10-23)34(2,3)4)25-19-29(33(42)38(5)21-25)36-30-14-11-24(20-35-30)32(41)39-15-17-43-18-16-39/h6-14,19-21H,15-18H2,1-5H3,(H,35,36)(H,37,40)
Definition date:	2017-09-01
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	4-tert-butyl-N-[2-methyl-3-(1-methyl-5-{[5-(morpholine-4-carbonyl)pyridin-2-yl]amino}-6-oxo-1,6-dihydropyridin-3-yl)phenyl]benzamide

BZJ

BZJ
Name:	3-hydroxynaphthalene-2-carboxylic acid
Formula:	C11 H8 O3
SMILES:	C(c1c(cc2c(c1)cccc2)O)(O)=O
InChi:	InChI=1S/C11H8O3/c12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14/h1-6,12H,(H,13,14)
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	3-hydroxynaphthalene-2-carboxylic acid

C0D

C0D
Name:	(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide
Formula:	C14 H28 N2 O3
SMILES:	CC(C(O)C(=O)NCCC(=O)NCCCCC)(C)C
InChi:	InChI=1S/C14H28N2O3/c1-5-6-7-9-15-11(17)8-10-16-13(19)12(18)14(2,3)4/h12,18H,5-10H2,1-4H3,(H,15,17)(H,16,19)/t12-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(pentylamino)propyl]butanamide

C0G

C0G
Name:	(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide
Formula:	C17 H24 N2 O5
SMILES:	CC(C(O)C(=O)NCCC(=O)NCc2cc1OCOc1cc2)(C)C
InChi:	InChI=1S/C17H24N2O5/c1-17(2,3)15(21)16(22)18-7-6-14(20)19-9-11-4-5-12-13(8-11)24-10-23-12/h4-5,8,15,21H,6-7,9-10H2,1-3H3,(H,18,22)(H,19,20)/t15-/m0/s1
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(2R)-N-(3-{[(2H-1,3-benzodioxol-5-yl)methyl]amino}-3-oxopropyl)-2-hydroxy-3,3-dimethylbutanamide

C0J

C0J
Name:	2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile
Formula:	C14 H12 F N3
SMILES:	c2(C#N)c(NCCc1ccccn1)cccc2F
InChi:	InChI=1S/C14H12FN3/c15-13-5-3-6-14(12(13)10-16)18-9-7-11-4-1-2-8-17-11/h1-6,8,18H,7,9H2
Definition date:	2017-09-06
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	2-fluoro-6-{[2-(pyridin-2-yl)ethyl]amino}benzonitrile

C5V

C5V
Name:	(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide
Formula:	C24 H19 N3 O3
SMILES:	C(c3ccc(NC(C1CC1c2cnccc2)=O)cc3)N4C(c5c(C4=O)cccc5)=O
InChi:	InChI=1S/C24H19N3O3/c28-22(21-12-20(21)16-4-3-11-25-13-16)26-17-9-7-15(8-10-17)14-27-23(29)18-5-1-2-6-19(18)24(27)30/h1-11,13,20-21H,12,14H2,(H,26,28)/t20-,21+/m1/s1
Definition date:	2017-09-13
Last modified:	2018-09-07
Release date:	2018-09-12
Identifier:	(1S,2S)-N-{4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]phenyl}-2-(pyridin-3-yl)cyclopropane-1-carboxamide

<876 877 878 879 880 881 882883884 885 886 887 888 889 890 891 >

225681

PDB entries from 2024-10-02

PDB statistics

PDBj update info

Contact PDBj

numon