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6IW

6IW
Name:	(2S,4S)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
Formula:	C6 H11 N O3
SMILES:	CN1C[CH](O)C[CH]1C(O)=O
InChi:	InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m0/s1
Definition date:	2023-02-16
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(2~{S},4~{S})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid

87I

87I
Name:	(2R,4R)-1-methyl-4-hydroxyl-pyrrolidine-2-carboxylic acid
Formula:	C6 H11 N O3
SMILES:	CN1C[CH](O)C[CH]1C(O)=O
InChi:	InChI=1S/C6H11NO3/c1-7-3-4(8)2-5(7)6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1
Definition date:	2023-03-17
Last modified:	2024-03-22
Release date:	2024-03-27
Identifier:	(2~{R},4~{R})-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid

BGM

BGM
Name:	8-BROMO-2'-DEOXYGUANOSINE-5'-MONOPHOSPHATE
Formula:	C10 H13 Br N5 O7 P
SMILES:	O=P(O)(O)OCC1OC(CC1O)n1c(Br)nc2c1N=C(N)NC2=O
InChi:	InChI=1S/C10H13BrN5O7P/c11-9-13-6-7(14-10(12)15-8(6)18)16(9)5-1-3(17)4(23-5)2-22-24(19,20)21/h3-5,17H,1-2H2,(H2,19,20,21)(H3,12,14,15,18)/t3-,4+,5+/m0/s1
Definition date:	2002-11-21
Last modified:	2024-03-21
Identifier:	8-bromo-2'-deoxyguanosine 5'-(dihydrogen phosphate)

IRE

IRE
Name:	Gefitinib
Formula:	C22 H24 Cl F N4 O3
SMILES:	Fc1ccc(cc1Cl)Nc1ncnc2cc(OC)c(cc12)OCCCN1CCOCC1
InChi:	InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)
Definition date:	2006-05-25
Last modified:	2024-03-19
Identifier:	N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine

HZA

HZA
Name:	2,5,8,11,14,17,20,23,26-nonaoxaoctacosane
Formula:	C19 H40 O9
SMILES:	CCOCCOCCOCCOCCOCCOCCOCCOCCOC
InChi:	InChI=1S/C19H40O9/c1-3-21-6-7-23-10-11-25-14-15-27-18-19-28-17-16-26-13-12-24-9-8-22-5-4-20-2/h3-19H2,1-2H3
Definition date:	2018-07-30
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	2,5,8,11,14,17,20,23,26-nonaoxaoctacosane

A1AFY

A1AFY
Name:	(R)-mevaldehyde
Formula:	C6 H10 O4
SMILES:	CC(O)(CC=O)CC(O)=O
InChi:	InChI=1S/C6H10O4/c1-6(10,2-3-7)4-5(8)9/h3,10H,2,4H2,1H3,(H,8,9)/t6-/m1/s1
Synonyms:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid
Definition date:	2024-02-26
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3R)-3-hydroxy-3-methyl-5-oxopentanoic acid

A1H3U

A1H3U
Name:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol
Formula:	C19 H21 N5 O2
SMILES:	OC1CCN(CC1)Cc2ccc(Oc3ccc(cn3)c4[nH]ncc4)cn2
InChi:	InChI=1S/C19H21N5O2/c25-16-6-9-24(10-7-16)13-15-2-3-17(12-20-15)26-19-4-1-14(11-21-19)18-5-8-22-23-18/h1-5,8,11-12,16,25H,6-7,9-10,13H2,(H,22,23)
Synonyms:	LIPID FRAGMENT
Definition date:	2024-02-06
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	1-[[5-[5-(1~{H}-pyrazol-5-yl)pyridin-2-yl]oxypyridin-2-yl]methyl]piperidin-4-ol

A1H4E

A1H4E
Name:	4-[(3R)-3-methylmorpholin-4-yl]-2-[(2R)-2-(trifluoromethyl)piperidin-1-yl]-3H-pyridin-6-one
Formula:	C16 H22 F3 N3 O2
SMILES:	C[CH]1COCCN1C2=CC(=O)N=C(C2)N3CCCC[CH]3C(F)(F)F
InChi:	InChI=1S/C16H22F3N3O2/c1-11-10-24-7-6-21(11)12-8-14(20-15(23)9-12)22-5-3-2-4-13(22)16(17,18)19/h9,11,13H,2-8,10H2,1H3/t11-,13-/m1/s1
Definition date:	2024-02-13
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	4-[(3~{R})-3-methylmorpholin-4-yl]-2-[(2~{R})-2-(trifluoromethyl)piperidin-1-yl]-3~{H}-pyridin-6-one

A1H4Q

A1H4Q
Name:	5-(aminomethyl)-N-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide
Formula:	C18 H19 Cl N4 O2 S
SMILES:	Cn1cc(Cl)c2cccc(N[S](=O)(=O)N3Cc4ccc(CN)cc4C3)c12
InChi:	InChI=1S/C18H19ClN4O2S/c1-22-11-16(19)15-3-2-4-17(18(15)22)21-26(24,25)23-9-13-6-5-12(8-20)7-14(13)10-23/h2-7,11,21H,8-10,20H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	5-(aminomethyl)-~{N}-(3-chloranyl-1-methyl-indol-7-yl)-1,3-dihydroisoindole-2-sulfonamide

A1H4R

A1H4R
Name:	3-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine
Formula:	C16 H15 Cl2 N3
SMILES:	NCCCc1cnc2c([nH]cc2c3cccc(Cl)c3Cl)c1
InChi:	InChI=1S/C16H15Cl2N3/c17-13-5-1-4-11(15(13)18)12-9-20-14-7-10(3-2-6-19)8-21-16(12)14/h1,4-5,7-9,20H,2-3,6,19H2
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]propan-1-amine

A1H4S

A1H4S
Name:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine
Formula:	C19 H20 Cl2 N4
SMILES:	Cc1nc2c([nH]cc2c3cccc(Cl)c3Cl)cc1CN4CCNCC4
InChi:	InChI=1S/C19H20Cl2N4/c1-12-13(11-25-7-5-22-6-8-25)9-17-19(24-12)15(10-23-17)14-3-2-4-16(20)18(14)21/h2-4,9-10,22-23H,5-8,11H2,1H3
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	3-[2,3-bis(chloranyl)phenyl]-5-methyl-6-(piperazin-1-ylmethyl)-1~{H}-pyrrolo[3,2-b]pyridine

A1H4T

A1H4T
Name:	(1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine
Formula:	C20 H20 Cl2 N4
SMILES:	N[CH]1C[CH]2CC[CH](C1)N2c3cnc4c([nH]cc4c5cccc(Cl)c5Cl)c3
InChi:	InChI=1S/C20H20Cl2N4/c21-17-3-1-2-15(19(17)22)16-10-24-18-8-14(9-25-20(16)18)26-12-4-5-13(26)7-11(23)6-12/h1-3,8-13,24H,4-7,23H2/t11-,12-,13+
Definition date:	2024-02-15
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(1~{S},5~{R})-8-[3-[2,3-bis(chloranyl)phenyl]-1~{H}-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine

A1D5N

A1D5N
Name:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid
Formula:	C25 H33 N3 O3 S
SMILES:	CCC(CC)n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C)C)CC(O)=O
InChi:	InChI=1S/C25H33N3O3S/c1-5-19(6-2)28-22-10-9-17(25(31)26-18(12-16(3)4)14-24(29)30)13-21(22)27-23(28)15-20-8-7-11-32-20/h7-11,13,16,18-19H,5-6,12,14-15H2,1-4H3,(H,26,31)(H,29,30)/t18-/m0/s1
Synonyms:	CMF019
Definition date:	2024-01-24
Last modified:	2024-03-15
Release date:	2024-03-20
Identifier:	(3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid

A1ACI

A1ACI
Name:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide
Formula:	C27 H33 N5 O4
SMILES:	CC(C)(C)C(NC(C)=O)C(=O)N1CC(O)CC1C(=O)NCc1ccc(c2cc[NH]n2)c2ccccc12
InChi:	InChI=1S/C27H33N5O4/c1-16(33)30-24(27(2,3)4)26(36)32-15-18(34)13-23(32)25(35)28-14-17-9-10-21(22-11-12-29-31-22)20-8-6-5-7-19(17)20/h5-12,18,23-24,34H,13-15H2,1-4H3,(H,28,35)(H,29,31)(H,30,33)/t18-,23+,24-/m1/s1
Definition date:	2024-01-12
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	N-acetyl-3-methyl-L-valyl-(4R)-4-hydroxy-N-{[(4P)-4-(1H-pyrazol-3-yl)naphthalen-1-yl]methyl}-L-prolinamide

A1H3G

A1H3G
Name:	2'-DEOXYADENOSINE-5'-MONOPHOSPHATE (protonated at N1)
Formula:	C10 H15 N5 O6 P
SMILES:	Nc1[nH+]cnc2n(cnc12)[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3
InChi:	InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/p+1/t5-,6+,7+/m0/s1
Definition date:	2024-02-05
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	[(2~{R},3~{S},5~{R})-5-(6-azanylpurin-1-ium-9-yl)-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate

A1D6J

A1D6J
Name:	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one
Formula:	C25 H27 N5 O2
SMILES:	C[CH](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5
InChi:	InChI=1S/C25H27N5O2/c1-16-13-21(28-29(3)25(16)31)24-27-22-15-26-20(19-9-11-32-12-10-19)14-23(22)30(24)17(2)18-7-5-4-6-8-18/h4-8,13-15,17,19H,9-12H2,1-3H3/t17-/m0/s1
Synonyms:	BRD4 Inhibitor-10
Definition date:	2024-03-01
Last modified:	2024-03-08
Release date:	2024-03-13
Identifier:	2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one

9YP

9YP
Name:	{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
Formula:	C12 H21 N5 O9 P2
SMILES:	O=P(O)(O)CCOCC(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O
InChi:	InChI=1S/C12H21N5O9P2/c13-12-15-10-9(11(18)16-12)14-6-17(10)3-8(5-26-7-28(22,23)24)4-25-1-2-27(19,20)21/h6,8H,1-5,7H2,(H2,19,20,21)(H2,22,23,24)(H3,13,15,16,18)/t8-/m1/s1
Definition date:	2017-06-27
Last modified:	2024-03-02
Release date:	2017-08-30
Identifier:	{[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid

JL3

JL3
Name:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate
Formula:	C35 H70 N O8 P
SMILES:	CCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCC
InChi:	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
Synonyms:	1,2-Dipentadecanoyl-sn-glycero-3-phosphoethanolamine
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-pentadecanoyloxy-propyl] pentadecanoate

JLQ

JLQ
Name:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate
Formula:	C35 H70 N O8 P
SMILES:	CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC
InChi:	InChI=1S/C35H70NO8P/c1-3-5-7-9-11-13-15-16-18-19-21-23-25-27-34(37)41-31-33(32-43-45(39,40)42-30-29-36)44-35(38)28-26-24-22-20-17-14-12-10-8-6-4-2/h33H,3-32,36H2,1-2H3,(H,39,40)/t33-/m1/s1
Synonyms:	1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphoethanolamine
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	[(2~{R})-3-[2-azanylethoxy(oxidanyl)phosphoryl]oxy-2-tetradecanoyloxy-propyl] hexadecanoate

JM9

JM9
Name:	1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate
Formula:	C48 H92 O6
SMILES:	CCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
InChi:	InChI=1S/C48H92O6/c1-6-7-8-9-10-11-12-13-18-25-30-35-40-48(51)54-45(41-52-46(49)38-33-28-23-19-14-16-21-26-31-36-43(2)3)42-53-47(50)39-34-29-24-20-15-17-22-27-32-37-44(4)5/h43-45H,6-42H2,1-5H3
Definition date:	2023-08-08
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	1,3-bis(13-methyltetradecanoyloxy)propan-2-yl pentadecanoate

A1ACS

A1ACS
Name:	N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea
Formula:	C25 H34 N4 O
SMILES:	CC(c1ccncc1)N1CCC(NC(=O)NC2CCCC2Cc2ccccc2)CC1
InChi:	InChI=1S/C25H34N4O/c1-19(21-10-14-26-15-11-21)29-16-12-23(13-17-29)27-25(30)28-24-9-5-8-22(24)18-20-6-3-2-4-7-20/h2-4,6-7,10-11,14-15,19,22-24H,5,8-9,12-13,16-18H2,1H3,(H2,27,28,30)/t19-,22+,24-/m0/s1
Definition date:	2024-01-16
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	N-[(1S,2R)-2-benzylcyclopentyl]-N'-{1-[(1S)-1-(pyridin-4-yl)ethyl]piperidin-4-yl}urea

A1H4Y

A1H4Y
Name:	(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline
Formula:	C28 H37 N5 O
SMILES:	CCCCC[CH]1CCc2nc(c(c3[nH]nnn3)c(c2C1)c4ccccc4)C5(CCCC5)COC
InChi:	InChI=1S/C28H37N5O/c1-3-4-6-11-20-14-15-23-22(18-20)24(21-12-7-5-8-13-21)25(27-30-32-33-31-27)26(29-23)28(19-34-2)16-9-10-17-28/h5,7-8,12-13,20H,3-4,6,9-11,14-19H2,1-2H3,(H,30,31,32,33)/t20-/m0/s1
Definition date:	2024-02-19
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	(6~{S})-2-[1-(methoxymethyl)cyclopentyl]-6-pentyl-4-phenyl-3-(1~{H}-1,2,3,4-tetrazol-5-yl)-5,6,7,8-tetrahydroquinoline

A1LU8

A1LU8
Name:	2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol
Formula:	C21 H18 F2 N2 O2
SMILES:	Oc1c(F)cc(cc1F)c2cnccc2c3ccc(cc3)N4CCOCC4
InChi:	InChI=1S/C21H18F2N2O2/c22-19-11-15(12-20(23)21(19)26)18-13-24-6-5-17(18)14-1-3-16(4-2-14)25-7-9-27-10-8-25/h1-6,11-13,26H,7-10H2
Definition date:	2023-12-15
Last modified:	2024-03-01
Release date:	2024-03-06
Identifier:	2,6-bis(fluoranyl)-4-[4-(4-morpholin-4-ylphenyl)pyridin-3-yl]phenol

HEK

HEK
Name:	3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid
Formula:	C25 H30 N12 O8
SMILES:	CC(=O)NCC(=O)N[CH](Cn1cc(nn1)c2cc(cc(c2)c3cn(C[CH](N)C(=O)NCC(=O)NCC(N)=O)nn3)C(O)=O)C=O
InChi:	InChI=1S/C25H30N12O8/c1-13(39)28-7-23(42)31-17(12-38)8-36-10-19(32-34-36)14-2-15(4-16(3-14)25(44)45)20-11-37(35-33-20)9-18(26)24(43)30-6-22(41)29-5-21(27)40/h2-4,10-12,17-18H,5-9,26H2,1H3,(H2,27,40)(H,28,39)(H,29,41)(H,30,43)(H,31,42)(H,44,45)/t17-,18-/m0/s1
Definition date:	2018-12-04
Last modified:	2024-02-28
Release date:	2019-04-24
Identifier:	3-[1-[(2~{S})-2-(2-acetamidoethanoylamino)-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]-5-[1-[(2~{S})-2-azanyl-3-[[2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-oxidanylidene-ethyl]amino]-3-oxidanylidene-propyl]-1,2,3-triazol-4-yl]benzoic acid

8NK

8NK
Name:	7-methylguanosine 5'-diphosphate
Formula:	C11 H18 N5 O11 P2
SMILES:	C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)c3N=C(N)NC(=O)c13
InChi:	InChI=1S/C11H17N5O11P2/c1-15-3-16(8-5(15)9(19)14-11(12)13-8)10-7(18)6(17)4(26-10)2-25-29(23,24)27-28(20,21)22/h3-4,6-7,10,17-18H,2H2,1H3,(H5-,12,13,14,19,20,21,22,23,24)/p+1/t4-,6-,7-,10-/m1/s1
Definition date:	2017-02-13
Last modified:	2024-02-25
Release date:	2017-05-24
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{H}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate

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