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8Q3

8Q3
Name:	5-bromanyl-N-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide
Formula:	C16 H15 Br N2 O4 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2C
InChi:	InChI=1S/C16H15BrN2O4S/c1-9-6-15-12(10(2)18-23-15)8-13(9)19-24(20,21)16-7-11(17)4-5-14(16)22-3/h4-8,19H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-~{N}-(3,6-dimethyl-1,2-benzoxazol-5-yl)-2-methoxy-benzenesulfonamide

8Q9

8Q9
Name:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-N-(2-morpholin-4-ylethyl)ethanamide
Formula:	C23 H27 Br N4 O7 S
SMILES:	COc1ccc(Br)cc1[S](=O)(=O)Nc2cc3c(C)noc3cc2OCC(=O)NCCN4CCOCC4
InChi:	InChI=1S/C23H27BrN4O7S/c1-15-17-12-18(27-36(30,31)22-11-16(24)3-4-19(22)32-2)21(13-20(17)35-26-15)34-14-23(29)25-5-6-28-7-9-33-10-8-28/h3-4,11-13,27H,5-10,14H2,1-2H3,(H,25,29)
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	2-[[5-[(5-bromanyl-2-methoxy-phenyl)sulfonylamino]-3-methyl-1,2-benzoxazol-6-yl]oxy]-~{N}-(2-morpholin-4-ylethyl)ethanamide

8QC

8QC
Name:	5-bromanyl-2-methoxy-N-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide
Formula:	C16 H16 Br N3 O4 S
SMILES:	CNc1cc2onc(C)c2cc1N[S](=O)(=O)c3cc(Br)ccc3OC
InChi:	InChI=1S/C16H16BrN3O4S/c1-9-11-7-13(12(18-2)8-15(11)24-19-9)20-25(21,22)16-6-10(17)4-5-14(16)23-3/h4-8,18,20H,1-3H3
Definition date:	2017-08-24
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	5-bromanyl-2-methoxy-~{N}-[3-methyl-6-(methylamino)-1,2-benzoxazol-5-yl]benzenesulfonamide

AVO

AVO
Name:	Pyrrolidinohistidine
Formula:	C10 H17 N3 O2
SMILES:	OC(=O)[CH](Cc1[nH]c[nH+]c1)[NH+]2CCCC2
InChi:	InChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
Definition date:	2018-02-05
Last modified:	2018-06-08
Release date:	2018-06-13
Identifier:	(2~{S})-3-(1~{H}-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-yl-propanoic acid

OAZ

OAZ
Name:	(2-azidophenyl)methyl hydrogen carbonate
Formula:	C8 H7 N3 O2
SMILES:	C(=O)(O)OCc1c(cccc1)N=[N+]=[N-]
InChi:	InChI=1S/C8H7N3O3/c9-11-10-7-4-2-1-3-6(7)5-14-8(12)13/h1-4H,5H2,(H,12,13)
Definition date:	2017-05-10
Last modified:	2018-06-05
Release date:	2017-12-20
Identifier:	(2-azidophenyl)methyl hydrogen carbonate

CNZ

CNZ
Name:	L-gamma-glutamyl-S-(2-biphenyl-4-yl-2-oxoethyl)-L-cysteinylglycine
Formula:	C24 H28 N3 O7 S
SMILES:	[NH3+][CH](CCC(=O)N[CH](CSCC(=O)c1ccc(cc1)c2ccccc2)C(=O)NCC(O)=O)C(O)=O
InChi:	InChI=1S/C24H27N3O7S/c25-18(24(33)34)10-11-21(29)27-19(23(32)26-12-22(30)31)13-35-14-20(28)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18-19H,10-14,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)/p+1/t18-,19-/m0/s1
Definition date:	2017-12-01
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[(2~{S})-5-[[(2~{R})-1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-3-[2-oxidanylidene-2-(4-phenylphenyl)ethyl]sulfanyl-propan-2-yl]amino]-1-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]azanium

E7E

E7E
Name:	~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide
Formula:	C17 H16 N4 O2
SMILES:	NCc1cccc(NC(=O)c2cccc3[nH]c(cc23)C(N)=O)c1
InChi:	InChI=1S/C17H16N4O2/c18-9-10-3-1-4-11(7-10)20-17(23)12-5-2-6-14-13(12)8-15(21-14)16(19)22/h1-8,21H,9,18H2,(H2,19,22)(H,20,23)
Definition date:	2018-02-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}4-[3-(aminomethyl)phenyl]-1~{H}-indole-2,4-dicarboxamide

E7H

E7H
Name:	4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide
Formula:	C20 H24 N4 O2
SMILES:	NC(=O)c1[nH]c2cccc(NC(=O)C34C[CH]5C[CH](CC(N)(C5)C3)C4)c2c1
InChi:	InChI=1S/C20H24N4O2/c21-17(25)16-5-13-14(23-16)2-1-3-15(13)24-18(26)19-6-11-4-12(7-19)9-20(22,8-11)10-19/h1-3,5,11-12,23H,4,6-10,22H2,(H2,21,25)(H,24,26)/t11-,12+,19+,20-
Definition date:	2018-02-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	4-[[(5~{S},7~{R})-3-azanyl-1-adamantyl]carbonylamino]-1~{H}-indole-2-carboxamide

E7W

E7W
Name:	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid
Formula:	C22 H25 N5 O2
SMILES:	NCc1cccc(Nc2nc(N[CH]3CCCC[CH]3C(O)=O)nc4ccccc24)c1
InChi:	InChI=1S/C22H25N5O2/c23-13-14-6-5-7-15(12-14)24-20-16-8-1-3-10-18(16)25-22(27-20)26-19-11-4-2-9-17(19)21(28)29/h1,3,5-8,10,12,17,19H,2,4,9,11,13,23H2,(H,28,29)(H2,24,25,26,27)/t17-,19+/m1/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(1~{R},2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]cyclohexane-1-carboxylic acid

E82

E82
Name:	3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
Formula:	C24 H24 N2 O
SMILES:	NCc1cccc(c1)c2cccc(c2)C(=O)N[CH]3CCCc4ccccc34
InChi:	InChI=1S/C24H24N2O/c25-16-17-6-3-9-19(14-17)20-10-4-11-21(15-20)24(27)26-23-13-5-8-18-7-1-2-12-22(18)23/h1-4,6-7,9-12,14-15,23H,5,8,13,16,25H2,(H,26,27)/t23-/m0/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[3-(aminomethyl)phenyl]-~{N}-[(1~{S})-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide

E85

E85
Name:	3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
Formula:	C18 H17 N7 O
SMILES:	NCc1cccc(Nc2n[nH]c3ncnc(Nc4cccc(O)c4)c23)c1
InChi:	InChI=1S/C18H17N7O/c19-9-11-3-1-4-12(7-11)23-18-15-16(20-10-21-17(15)24-25-18)22-13-5-2-6-14(26)8-13/h1-8,10,26H,9,19H2,(H3,20,21,22,23,24,25)
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[[3-[[3-(aminomethyl)phenyl]amino]-1~{H}-pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol

E88

E88
Name:	(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid
Formula:	C20 H23 N5 O2
SMILES:	CC(C)[CH](Nc1nc(Nc2cccc(CN)c2)c3ccccc3n1)C(O)=O
InChi:	InChI=1S/C20H23N5O2/c1-12(2)17(19(26)27)24-20-23-16-9-4-3-8-15(16)18(25-20)22-14-7-5-6-13(10-14)11-21/h3-10,12,17H,11,21H2,1-2H3,(H,26,27)(H2,22,23,24,25)/t17-/m0/s1
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{S})-2-[[4-[[3-(aminomethyl)phenyl]amino]quinazolin-2-yl]amino]-3-methyl-butanoic acid

E8B

E8B
Name:	~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide
Formula:	C18 H22 N2 O
SMILES:	CC(C)CC(=O)Nc1cccc(c1)c2cccc(CN)c2
InChi:	InChI=1S/C18H22N2O/c1-13(2)9-18(21)20-17-8-4-7-16(11-17)15-6-3-5-14(10-15)12-19/h3-8,10-11,13H,9,12,19H2,1-2H3,(H,20,21)
Definition date:	2018-02-27
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}-[3-[3-(aminomethyl)phenyl]phenyl]-3-methyl-butanamide

CU5

CU5
Name:	S-Dihydrowogonin
Formula:	C16 H14 O5
SMILES:	COc1c(O)cc(O)c2C(=O)C[CH](Oc12)c3ccccc3
InChi:	InChI=1S/C16H14O5/c1-20-15-12(19)7-10(17)14-11(18)8-13(21-16(14)15)9-5-3-2-4-6-9/h2-7,13,17,19H,8H2,1H3/t13-/m0/s1
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{S})-8-methoxy-5,7-bis(oxidanyl)-2-phenyl-2,3-dihydrochromen-4-one

CUH

CUH
Name:	2,3,4-Trihydroxybenzophenone
Formula:	C13 H10 O4
SMILES:	Oc1ccc(c(O)c1O)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	phenyl-[2,3,4-tris(oxidanyl)phenyl]methanone

CUQ

CUQ
Name:	[3,4-bis(oxidanyl)phenyl]-phenyl-methanone
Formula:	C13 H10 O3
SMILES:	Oc1ccc(cc1O)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[3,4-bis(oxidanyl)phenyl]-phenyl-methanone

CUT

CUT
Name:	[2,4-bis(oxidanyl)phenyl]-phenyl-methanone
Formula:	C13 H10 O3
SMILES:	Oc1ccc(c(O)c1)C(=O)c2ccccc2
InChi:	InChI=1S/C13H10O3/c14-10-6-7-11(12(15)8-10)13(16)9-4-2-1-3-5-9/h1-8,14-15H
Definition date:	2017-12-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	[2,4-bis(oxidanyl)phenyl]-phenyl-methanone

CWE

CWE
Name:	R-naringenin
Formula:	C15 H12 O5
SMILES:	Oc1ccc(cc1)[CH]2CC(=O)c3c(O)cc(O)cc3O2
InChi:	InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m1/s1
Definition date:	2017-12-11
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	(2~{R})-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)-2,3-dihydrochromen-4-one

EHZ

EHZ
Name:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate
Formula:	C25 H49 N2 O9 P S
SMILES:	CCCCCCCCCCC[CH](O)CC(=O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P](O)(O)=O
InChi:	InChI=1S/C25H49N2O9PS/c1-4-5-6-7-8-9-10-11-12-13-20(28)18-22(30)38-17-16-26-21(29)14-15-27-24(32)23(31)25(2,3)19-36-37(33,34)35/h20,23,28,31H,4-19H2,1-3H3,(H,26,29)(H,27,32)(H2,33,34,35)/t20-,23-/m0/s1
Definition date:	2018-03-23
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{S}-[2-[3-[[(2~{R})-3,3-dimethyl-2-oxidanyl-4-phosphonooxy-butanoyl]amino]propanoylamino]ethyl] (3~{S})-3-oxidanyltetradecanethioate

N05

N05
Name:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid
Formula:	C25 H30 F N5 O3
SMILES:	CC(C)[C]1(c2cc(F)cc(c2)N3CCC(CC3)CCC(O)=O)C(=C(N)Oc4n[nH]c(C)c14)C#N
InChi:	InChI=1S/C25H30FN5O3/c1-14(2)25(20(13-27)23(28)34-24-22(25)15(3)29-30-24)17-10-18(26)12-19(11-17)31-8-6-16(7-9-31)4-5-21(32)33/h10-12,14,16H,4-9,28H2,1-3H3,(H,29,30)(H,32,33)/t25-/m0/s1
Definition date:	2017-09-26
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	3-[1-[3-[(4~{S})-6-azanyl-5-cyano-3-methyl-4-propan-2-yl-2~{H}-pyrano[2,3-c]pyrazol-4-yl]-5-fluoranyl-phenyl]piperidin-4-yl]propanoic acid

7CB

7CB
Name:	isoquinoline-5-sulfonamide
Formula:	C9 H8 N2 O2 S
SMILES:	N[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C9H8N2O2S/c10-14(12,13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H2,10,12,13)
Definition date:	2016-10-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	isoquinoline-5-sulfonamide

7CT

7CT
Name:	~{N}-methylisoquinoline-5-sulfonamide
Formula:	C10 H10 N2 O2 S
SMILES:	CN[S](=O)(=O)c1cccc2cnccc12
InChi:	InChI=1S/C10H10N2O2S/c1-11-15(13,14)10-4-2-3-8-7-12-6-5-9(8)10/h2-7,11H,1H3
Definition date:	2016-10-05
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	~{N}-methylisoquinoline-5-sulfonamide

7K7

7K7
Name:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline
Formula:	C15 H20 N3 O2 S
SMILES:	C[CH]1C[NH2+]CCCN1[S](=O)(=O)c2cccc3cnccc23
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-16-7-3-9-18(12)21(19,20)15-5-2-4-13-11-17-8-6-14(13)15/h2,4-6,8,11-12,16H,3,7,9-10H2,1H3/p+1/t12-/m1/s1
Definition date:	2016-11-03
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-[[(2~{R})-2-methyl-1,4-diazepan-4-ium-1-yl]sulfonyl]isoquinoline

7KB

7KB
Name:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline
Formula:	C15 H19 N3 O2 S
SMILES:	Cc1cncc2cccc(c12)[S](=O)(=O)N3CCCNCC3
InChi:	InChI=1S/C15H19N3O2S/c1-12-10-17-11-13-4-2-5-14(15(12)13)21(19,20)18-8-3-6-16-7-9-18/h2,4-5,10-11,16H,3,6-9H2,1H3
Definition date:	2016-11-04
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	5-(1,4-diazepan-1-ylsulfonyl)-4-methyl-isoquinoline

DVK

DVK
Name:	2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol
Formula:	C10 H23 N3 O
SMILES:	NCCCCN1CCN(CCO)CC1
InChi:	InChI=1S/C10H23N3O/c11-3-1-2-4-12-5-7-13(8-6-12)9-10-14/h14H,1-11H2
Definition date:	2018-02-02
Last modified:	2018-06-01
Release date:	2018-06-06
Identifier:	2-[4-(4-azanylbutyl)piperazin-1-yl]ethanol

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