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DLH

DLH
Name:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone
Formula:	C19 H18 Cl N O3
SMILES:	Clc1ccc(CC(=O)N2CCC3(CC2)Oc4ccccc4O3)cc1
InChi:	InChI=1S/C19H18ClNO3/c20-15-7-5-14(6-8-15)13-18(22)21-11-9-19(10-12-21)23-16-3-1-2-4-17(16)24-19/h1-8H,9-13H2
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-ethanone

DN5

DN5
Name:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H23 Cl2 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)c(Cl)c4
InChi:	InChI=1S/C22H23Cl2NO3/c1-14(2)20(15-7-8-16(23)17(24)13-15)21(26)25-11-9-22(10-12-25)27-18-5-3-4-6-19(18)28-22/h3-8,13-14,20H,9-12H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(3,4-dichlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNK

DNK
Name:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H25 N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccccc4
InChi:	InChI=1S/C22H25NO3/c1-16(2)20(17-8-4-3-5-9-17)21(24)23-14-12-22(13-15-23)25-18-10-6-7-11-19(18)26-22/h3-11,16,20H,12-15H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-3-methyl-2-phenyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DNZ

DNZ
Name:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H23 Cl N2 O3
SMILES:	C[CH](N)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H23ClN2O3/c1-14(23)19(15-6-8-16(22)9-7-15)20(25)24-12-10-21(11-13-24)26-17-4-2-3-5-18(17)27-21/h2-9,14,19H,10-13,23H2,1H3/t14-,19-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{S})-3-azanyl-2-(4-chlorophenyl)-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DO5

DO5
Name:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C21 H22 Cl N O4
SMILES:	C[CH](O)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C21H22ClNO4/c1-14(24)19(15-6-8-16(22)9-7-15)20(25)23-12-10-21(11-13-23)26-17-4-2-3-5-18(17)27-21/h2-9,14,19,24H,10-13H2,1H3/t14-,19+/m1/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{R},3~{R})-2-(4-chlorophenyl)-3-oxidanyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

DOK

DOK
Name:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one
Formula:	C22 H24 Cl N O3
SMILES:	CC(C)[CH](C(=O)N1CCC2(CC1)Oc3ccccc3O2)c4ccc(Cl)cc4
InChi:	InChI=1S/C22H24ClNO3/c1-15(2)20(16-7-9-17(23)10-8-16)21(25)24-13-11-22(12-14-24)26-18-5-3-4-6-19(18)27-22/h3-10,15,20H,11-14H2,1-2H3/t20-/m0/s1
Definition date:	2018-01-24
Last modified:	2018-03-29
Release date:	2018-04-04
Identifier:	(2~{S})-2-(4-chlorophenyl)-3-methyl-1-spiro[1,3-benzodioxole-2,4'-piperidine]-1'-yl-butan-1-one

SDV

SDV
Name:	N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide
Formula:	C21 H17 F N4 O2
SMILES:	Fc1ccccc1n2ncc3[CH](CCCc23)NC(=O)c4onc5ccccc45
InChi:	InChI=1S/C21H17FN4O2/c22-15-7-2-4-10-19(15)26-18-11-5-9-16(14(18)12-23-26)24-21(27)20-13-6-1-3-8-17(13)25-28-20/h1-4,6-8,10,12,16H,5,9,11H2,(H,24,27)/t16-/m1/s1
Definition date:	2015-12-18
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	N-[(4R)-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,1-benzoxazole-3-carboxamide

9KB

9KB
Name:	1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
Formula:	C17 H21 F N4 O
SMILES:	Fc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:	InChI=1S/C17H21FN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
Definition date:	2017-05-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-[(4-fluorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

9KE

9KE
Name:	1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one
Formula:	C17 H21 Cl N4 O
SMILES:	Clc1ccc(CN2CCN(CCCn3ccnc3)CC2=O)cc1
InChi:	InChI=1S/C17H21ClN4O/c18-16-4-2-15(3-5-16)12-22-11-10-20(13-17(22)23)7-1-8-21-9-6-19-14-21/h2-6,9,14H,1,7-8,10-13H2
Definition date:	2017-05-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-[(4-chlorophenyl)methyl]-4-(3-imidazol-1-ylpropyl)piperazin-2-one

A2W

A2W
Name:	3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole
Formula:	C19 H15 F N4
SMILES:	Fc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
InChi:	InChI=1S/C19H15FN4/c20-17-8-6-15(7-9-17)19-16(12-23-11-10-21-14-23)13-24(22-19)18-4-2-1-3-5-18/h1-11,13-14H,12H2
Definition date:	2017-08-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	3-(4-fluorophenyl)-4-(imidazol-1-ylmethyl)-1-phenyl-pyrazole

92Y

92Y
Name:	(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol
Formula:	C16 H23 N O
SMILES:	c1cccc(c1)C32C(O)C(C(CC2)C3)CN(C)C
InChi:	InChI=1S/C16H23NO/c1-17(2)11-14-12-8-9-16(10-12,15(14)18)13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3/t12-,14-,15-,16+/m0/s1
Definition date:	2017-03-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(1R,2S,3R,4S)-3-[(dimethylamino)methyl]-1-phenylbicyclo[2.2.1]heptan-2-ol

95K

95K
Name:	1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine
Formula:	C19 H29 Br N6
SMILES:	CC(C)CN(CCc1ccc(Br)cc1)C2CCN(CC2)c3[nH]c(N)nn3
InChi:	InChI=1S/C19H29BrN6/c1-14(2)13-26(10-7-15-3-5-16(20)6-4-15)17-8-11-25(12-9-17)19-22-18(21)23-24-19/h3-6,14,17H,7-13H2,1-2H3,(H3,21,22,23,24)
Definition date:	2017-04-24
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-(5-azanyl-4~{H}-1,2,4-triazol-3-yl)-~{N}-[2-(4-bromophenyl)ethyl]-~{N}-(2-methylpropyl)piperidin-4-amine

95Q

95Q
Name:	1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine
Formula:	C22 H27 Cl N6
SMILES:	Nc1n[nH]c(n1)N2CCC(CC2)N(CCc3ccc(Cl)cc3)Cc4ccccc4
InChi:	InChI=1S/C22H27ClN6/c23-19-8-6-17(7-9-19)10-13-29(16-18-4-2-1-3-5-18)20-11-14-28(15-12-20)22-25-21(24)26-27-22/h1-9,20H,10-16H2,(H3,24,25,26,27)
Definition date:	2017-04-24
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	1-(3-azanyl-1~{H}-1,2,4-triazol-5-yl)-~{N}-[2-(4-chlorophenyl)ethyl]-~{N}-(phenylmethyl)piperidin-4-amine

3Q7

3Q7
Name:	(trimethylarsonio)acetate
Formula:	C5 H11 As O2
SMILES:	[O-]C(=O)C[As+](C)(C)C
InChi:	InChI=1S/C5H11AsO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
Definition date:	2014-10-03
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(trimethylarsonio)acetate

CXH

CXH
Name:	~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide
Formula:	C8 H7 Cl2 N O S
SMILES:	SCC(=O)Nc1ccc(Cl)c(Cl)c1
InChi:	InChI=1S/C8H7Cl2NOS/c9-6-2-1-5(3-7(6)10)11-8(12)4-13/h1-3,13H,4H2,(H,11,12)
Definition date:	2017-12-12
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	~{N}-(3,4-dichlorophenyl)-2-sulfanyl-ethanamide

BZ6

BZ6
Name:	4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole
Formula:	C20 H18 N4 O
SMILES:	COc1ccc(cc1)c2nn(cc2Cn3ccnc3)c4ccccc4
InChi:	InChI=1S/C20H18N4O/c1-25-19-9-7-16(8-10-19)20-17(13-23-12-11-21-15-23)14-24(22-20)18-5-3-2-4-6-18/h2-12,14-15H,13H2,1H3
Definition date:	2017-08-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	4-(imidazol-1-ylmethyl)-3-(4-methoxyphenyl)-1-phenyl-pyrazole

E0Z

E0Z
Name:	2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide
Formula:	C27 H25 Cl N6 O3
SMILES:	COc1cc(CNC(=O)Cc2cn(CCNc3c4ccccc4nc5cc(Cl)ccc35)nn2)ccc1O
InChi:	InChI=1S/C27H25ClN6O3/c1-37-25-12-17(6-9-24(25)35)15-30-26(36)14-19-16-34(33-32-19)11-10-29-27-20-4-2-3-5-22(20)31-23-13-18(28)7-8-21(23)27/h2-9,12-13,16,35H,10-11,14-15H2,1H3,(H,29,31)(H,30,36)
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-[1-[2-[(3-chloranylacridin-9-yl)amino]ethyl]-1,2,3-triazol-4-yl]-~{N}-[(3-methoxy-4-oxidanyl-phenyl)methyl]ethanamide

E1K

E1K
Name:	6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine
Formula:	C14 H16 Cl N2
SMILES:	C[n+]1c2CCCCc2c(N)c3ccc(Cl)cc13
InChi:	InChI=1S/C14H15ClN2/c1-17-12-5-3-2-4-10(12)14(16)11-7-6-9(15)8-13(11)17/h6-8,16H,2-5H2,1H3/p+1
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	6-chloranyl-10-methyl-1,2,3,4-tetrahydroacridin-10-ium-9-amine

E1N

E1N
Name:	12-Amino-3-chloro-6,7,10,11-tetrahydro-5,9-dimethyl-7,11-methanocycloocta[b]quinolin-5-ium
Formula:	C19 H22 Cl N2
SMILES:	CCC1=C[CH]2C[CH](C1)c3c(N)c4ccc(Cl)cc4[n+](C)c3C2
InChi:	InChI=1S/C19H21ClN2/c1-3-11-6-12-8-13(7-11)18-17(9-12)22(2)16-10-14(20)4-5-15(16)19(18)21/h4-6,10,12-13,21H,3,7-9H2,1-2H3/p+1/t12-,13+/m0/s1
Definition date:	2018-02-09
Last modified:	2018-03-23
Release date:	2018-03-28

EG5

EG5
Name:	(3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid
Formula:	C35 H40 Cl N5 O7
SMILES:	CC(=O)N[CH](Cc1ccccc1Cl)C(=O)N2CCC[C]23C=C[CH]4CC[CH](N4C3=O)C(=O)N5CC[CH]6C=C[CH]7CC[CH](N7C(=O)[CH]56)C(O)=O
InChi:	InChI=1S/C35H40ClN5O7/c1-20(42)37-26(19-22-5-2-3-6-25(22)36)30(43)39-17-4-15-35(39)16-13-24-9-11-27(41(24)34(35)48)31(44)38-18-14-21-7-8-23-10-12-28(33(46)47)40(23)32(45)29(21)38/h2-3,5-8,13,16,21,23-24,26-29H,4,9-12,14-15,17-19H2,1H3,(H,37,42)(H,46,47)/t21-,23-,24-,26-,27-,28+,29-,35+/m0/s1
Definition date:	2018-03-16
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(3~{S},7~{R},10~{R},13~{R})-4-[(3~{S},6~{R},8~{a}~{S})-1'-[(2~{S})-2-acetamido-3-(2-chlorophenyl)propanoyl]-5-oxidanylidene-spiro[1,2,3,8~{a}-tetrahydroindolizine-6,2'-pyrrolidine]-3-yl]carbonyl-2-oxidanylidene-1,4-diazatricyclo[8.3.0.0^{3,7}]tridec-8-ene-13-carboxylic acid

F8G

F8G
Name:	S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name)
Formula:	C32 H48 N7 O20 P3 S
SMILES:	c12n(cnc1c(N)ncn2)C3OC(C(C3O)OP(O)(=O)O)COP(OP(OCC(C(C(NCCC(NCCSC(C4=C(CCC(C45CCC(O5)=O)C)O)=O)=O)=O)O)(C)C)(O)=O)(=O)O
InChi:	InChI=1S/C32H48N7O20P3S/c1-16-4-5-17(40)21(32(16)8-6-20(42)57-32)30(46)63-11-10-34-19(41)7-9-35-28(45)25(44)31(2,3)13-55-62(52,53)59-61(50,51)54-12-18-24(58-60(47,48)49)23(43)29(56-18)39-15-38-22-26(33)36-14-37-27(22)39/h14-16,18,23-25,29,40,43-44H,4-13H2,1-3H3,(H,34,41)(H,35,45)(H,50,51)(H,52,53)(H2,33,36,37)(H2,47,48,49)/t16-,18-,23-,24-,25+,29-,32-/m1/s1
Definition date:	2018-03-14
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	S-{(3R,5R,9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} (5R,10R)-7-hydroxy-10-methyl-2-oxo-1-oxaspiro[4.5]dec-6-ene-6-carbothioate (non-preferred name)

F8Y

F8Y
Name:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one
Formula:	C18 H17 F2 N5 O2
SMILES:	c1(c(c(cc(c1)Nc3nc2N(CC)C(C)C(=O)N(c2cn3)CC#C)F)O)F
InChi:	InChI=1S/C18H17F2N5O2/c1-4-6-25-14-9-21-18(22-11-7-12(19)15(26)13(20)8-11)23-16(14)24(5-2)10(3)17(25)27/h1,7-10,26H,5-6H2,2-3H3,(H,21,22,23)/t10-/m1/s1
Definition date:	2018-03-16
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(7R)-2-[(3,5-difluoro-4-hydroxyphenyl)amino]-8-ethyl-7-methyl-5-(prop-2-yn-1-yl)-7,8-dihydropteridin-6(5H)-one

AUN

AUN
Name:	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide
Formula:	C22 H20 Br N5 O2
SMILES:	C[CH](Oc1ccc(cc1)c2cn(C)cn2)C(=O)Nc3[nH]c(cn3)c4ccc(Br)cc4
InChi:	InChI=1S/C22H20BrN5O2/c1-14(30-18-9-5-16(6-10-18)20-12-28(2)13-25-20)21(29)27-22-24-11-19(26-22)15-3-7-17(23)8-4-15/h3-14H,1-2H3,(H2,24,26,27,29)/t14-/m0/s1
Definition date:	2017-08-23
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(2~{S})-~{N}-[5-(4-bromophenyl)-1~{H}-imidazol-2-yl]-2-[4-(1-methylimidazol-4-yl)phenoxy]propanamide

AUQ

AUQ
Name:	(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide
Formula:	C16 H16 I N O3
SMILES:	COc1ccc(O[CH](C)C(=O)Nc2ccc(I)cc2)cc1
InChi:	InChI=1S/C16H16INO3/c1-11(21-15-9-7-14(20-2)8-10-15)16(19)18-13-5-3-12(17)4-6-13/h3-11H,1-2H3,(H,18,19)/t11-/m0/s1
Definition date:	2017-08-23
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	(2~{S})-~{N}-(4-iodophenyl)-2-(4-methoxyphenoxy)propanamide

DKP

DKP
Name:	2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid
Formula:	C18 H17 Cl N2 O3
SMILES:	c3cccc(C(c1nc2c(c1)nccc2C(=O)O)OCCC)c3Cl
InChi:	InChI=1S/C18H17ClN2O3/c1-2-9-24-17(11-5-3-4-6-13(11)19)15-10-14-16(21-15)12(18(22)23)7-8-20-14/h3-8,10,17,21H,2,9H2,1H3,(H,22,23)/t17-/m1/s1
Definition date:	2017-10-30
Last modified:	2018-03-23
Release date:	2018-03-28
Identifier:	2-[(R)-(2-chlorophenyl)(propoxy)methyl]-1H-pyrrolo[3,2-b]pyridine-7-carboxylic acid

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