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UJ8

UJ8
Name:	(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol
Formula:	C17 H18 N2 O
SMILES:	CC(C)c1ccc(cc1)[CH](O)c2[nH]c3ccccc3n2
InChi:	InChI=1S/C17H18N2O/c1-11(2)12-7-9-13(10-8-12)16(20)17-18-14-5-3-4-6-15(14)19-17/h3-11,16,20H,1-2H3,(H,18,19)/t16-/m0/s1
Definition date:	2021-02-23
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	(~{S})-1~{H}-benzimidazol-2-yl-(4-propan-2-ylphenyl)methanol

UK5

UK5
Name:	1-oxidanylquinolin-4-one
Formula:	C9 H7 N O2
SMILES:	ON1C=CC(=O)c2ccccc12
InChi:	InChI=1S/C9H7NO2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6,12H
Definition date:	2021-02-26
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	1-oxidanylquinolin-4-one

ULW

ULW
Name:	[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate
Formula:	C22 H35 N O4
SMILES:	CC(C)CCCC(C)=CCCC(C)=CCOC(=O)CCN1C(=O)CCC1=O
InChi:	InChI=1S/C22H35NO4/c1-17(2)7-5-8-18(3)9-6-10-19(4)14-16-27-22(26)13-15-23-20(24)11-12-21(23)25/h9,14,17H,5-8,10-13,15-16H2,1-4H3/b18-9-,19-14-
Definition date:	2021-03-01
Last modified:	2021-09-17
Release date:	2021-09-22
Identifier:	[(2~{Z},6~{Z})-3,7,11-trimethyldodeca-2,6-dienyl] 3-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]propanoate

ZJS

ZJS
Name:	N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)
Formula:	C15 H22 N5 O7 P
SMILES:	C/C(C)=CCNc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O
InChi:	InChI=1S/C15H22N5O7P/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(22)11(21)9(27-15)5-26-28(23,24)25/h3,6-7,9,11-12,15,21-22H,4-5H2,1-2H3,(H,16,17,18)(H2,23,24,25)/t9-,11-,12-,15-/m1/s1
Definition date:	2021-04-30
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	N-(3-methylbut-2-en-1-yl)adenosine 5'-(dihydrogen phosphate)

ZKP

ZKP
Name:	FE3-S4 methylated cluster
Formula:	C H3 Fe3 S4
SMILES:	CS[Fe]1S[Fe]S[Fe]S1
InChi:	InChI=1S/CH3S.3Fe.3S/c1-2
Definition date:	2021-05-01
Last modified:	2021-09-10
Release date:	2021-09-15

ZL5

ZL5
Name:	3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole
Formula:	C18 H14 F4 N6
SMILES:	Cn1nc(Cn2nc(c3cc(ccc3F)C(F)(F)F)c3cccc(C)c23)nn1
InChi:	InChI=1S/C18H14F4N6/c1-10-4-3-5-12-16(13-8-11(18(20,21)22)6-7-14(13)19)25-28(17(10)12)9-15-23-26-27(2)24-15/h3-8H,9H2,1-2H3
Definition date:	2021-07-21
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	3-[2-fluoro-5-(trifluoromethyl)phenyl]-7-methyl-1-[(2-methyl-2H-tetrazol-5-yl)methyl]-1H-indazole

YXG

YXG
Name:	Milvexian
Formula:	C28 H23 Cl2 F2 N9 O2
SMILES:	Clc1cn(nn1)c1ccc(Cl)cc1C=1N=CN(C(=O)C=1)C1CCCC(C)C(=O)Nc2cnn(C(F)F)c2c2cc1ncc2
InChi:	InChI=1S/C28H23Cl2F2N9O2/c1-15-3-2-4-23(20-9-16(7-8-33-20)26-21(36-27(15)43)12-35-41(26)28(31)32)39-14-34-19(11-25(39)42)18-10-17(29)5-6-22(18)40-13-24(30)37-38-40/h5-15,23,28H,2-4H2,1H3,(H,36,43)/t15-,23+/m1/s1
Synonyms:	BMS-986177
Definition date:	2021-04-05
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(6R,10S)-10-{4-[5-chloro-2-(4-chloro-1H-1,2,3-triazol-1-yl)phenyl]-6-oxopyrimidin-1(6H)-yl}-1-(difluoromethyl)-6-methyl-1,4,7,8,9,10-hexahydro-15,11-(metheno)pyrazolo[4,3-b][1,7]diazacyclotetradecin-5(6H)-one

Z26

Z26
Name:	2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide
Formula:	C18 H15 Cl N2 O2
SMILES:	Clc1cc(CC(=O)Nc2cncc3ccccc32)c(OC)cc1
InChi:	InChI=1S/C18H15ClN2O2/c1-23-17-7-6-14(19)8-13(17)9-18(22)21-16-11-20-10-12-4-2-3-5-15(12)16/h2-8,10-11H,9H2,1H3,(H,21,22)
Definition date:	2021-09-08
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	2-(5-chloro-2-methoxyphenyl)-N-(isoquinolin-4-yl)acetamide

G4O

G4O
Name:	propan-2-amine
Formula:	C3 H9 N
SMILES:	CC(C)N
InChi:	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3
Definition date:	2020-07-21
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	propan-2-amine

5ZL

5ZL
Name:	[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
Formula:	C9 H17 N2 O18 P4
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O)[n+]2ccc(O[P](O)(O)=O)nc2O
InChi:	InChI=1S/C9H16N2O18P4/c12-6-4(3-25-32(21,22)29-33(23,24)28-31(18,19)20)26-8(7(6)13)11-2-1-5(10-9(11)14)27-30(15,16)17/h1-2,4,6-8,12-13H,3H2,(H6,15,16,17,18,19,20,21,22,23,24)/p+1/t4-,6-,7-,8-/m1/s1
Definition date:	2021-09-07
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(2-oxidanyl-4-phosphonooxy-pyrimidin-1-ium-1-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate

Y6Y

Y6Y
Name:	3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine
Formula:	C27 H28 N4 O3 S2
SMILES:	Cc1cc(OCc2nnc(SC3CCCC3)n2c4cccnc4)ccc1c5ccc(cc5)[S](C)(=O)=O
InChi:	InChI=1S/C27H28N4O3S2/c1-19-16-22(11-14-25(19)20-9-12-24(13-10-20)36(2,32)33)34-18-26-29-30-27(35-23-7-3-4-8-23)31(26)21-6-5-15-28-17-21/h5-6,9-17,23H,3-4,7-8,18H2,1-2H3
Definition date:	2021-02-08
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	3-[3-cyclopentylsulfanyl-5-[[3-methyl-4-(4-methylsulfonylphenyl)phenoxy]methyl]-1,2,4-triazol-4-yl]pyridine

GQR

GQR
Name:	(1~{S})-2,3-dihydro-1~{H}-inden-1-amine
Formula:	C9 H11 N
SMILES:	N[CH]1CCc2ccccc12
InChi:	InChI=1S/C9H11N/c10-9-6-5-7-3-1-2-4-8(7)9/h1-4,9H,5-6,10H2/t9-/m0/s1
Definition date:	2020-09-23
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(1~{S})-2,3-dihydro-1~{H}-inden-1-amine

0RI

0RI
Name:	Orladeyo
Formula:	C30 H26 F4 N6 O
SMILES:	N#Cc1cccc(c1)C(NCC1CC1)c1cc(NC(=O)c2cc(nn2c2cccc(CN)c2)C(F)(F)F)c(F)cc1
InChi:	InChI=1S/C30H26F4N6O/c31-24-10-9-22(28(37-17-18-7-8-18)21-5-1-3-19(11-21)15-35)13-25(24)38-29(41)26-14-27(30(32,33)34)39-40(26)23-6-2-4-20(12-23)16-36/h1-6,9-14,18,28,37H,7-8,16-17,36H2,(H,38,41)/t28-/m1/s1
Synonyms:	1-[3-(aminomethyl)phenyl]-N-(5-{(R)-[3-(aminomethyl)phenyl][(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
Definition date:	2021-06-14
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	1-[3-(aminomethyl)phenyl]-N-(5-{(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

H5L

H5L
Name:	S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate
Formula:	C30 H42 N7 O19 P3 S
SMILES:	CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cnc3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=O)C=Cc4ccc(O)c(O)c4
InChi:	InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+/t19-,23-,24-,25+,29-/m1/s1
Synonyms:	Caffeoyl-CoA
Definition date:	2020-11-13
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{S}-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethyl] (~{E})-3-[3,4-bis(oxidanyl)phenyl]prop-2-enethioate

5IB

5IB
Name:	~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide
Formula:	C21 H16 N2 O5
SMILES:	COc1ccc(cc1NC(=O)c2cccc3c2oc4ccccc34)C(=O)NO
InChi:	InChI=1S/C21H16N2O5/c1-27-18-10-9-12(20(24)23-26)11-16(18)22-21(25)15-7-4-6-14-13-5-2-3-8-17(13)28-19(14)15/h2-11,26H,1H3,(H,22,25)(H,23,24)
Definition date:	2021-07-09
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{N}-[2-methoxy-5-(oxidanylcarbamoyl)phenyl]dibenzofuran-4-carboxamide

87H

87H
Name:	(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide
Formula:	C18 H15 F N2 O
SMILES:	Fc1cccc(c1)C(C)C(=O)Nc1cncc2ccccc21
InChi:	InChI=1S/C18H15FN2O/c1-12(13-6-4-7-15(19)9-13)18(22)21-17-11-20-10-14-5-2-3-8-16(14)17/h2-12H,1H3,(H,21,22)/t12-/m1/s1
Definition date:	2021-09-09
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(2R)-2-(3-fluorophenyl)-N-(isoquinolin-4-yl)propanamide

TW8

TW8
Name:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde
Formula:	C15 H14 N2 O3 S
SMILES:	O=Cc1ccc(cc1)[S](=O)(=O)N2CCNc3ccccc23
InChi:	InChI=1S/C15H14N2O3S/c18-11-12-5-7-13(8-6-12)21(19,20)17-10-9-16-14-3-1-2-4-15(14)17/h1-8,11,16H,9-10H2
Definition date:	2021-01-14
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-(3,4-dihydro-2~{H}-quinoxalin-1-ylsulfonyl)benzaldehyde

H8C

H8C
Name:	6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1R)-1-phenylethyl]benzo[cd]indol-2-one
Formula:	C24 H20 N2 O2
SMILES:	C[CH](N1C(=O)c2cccc3c(ccc1c23)c4c(C)onc4C)c5ccccc5
InChi:	InChI=1S/C24H20N2O2/c1-14-22(16(3)28-25-14)19-12-13-21-23-18(19)10-7-11-20(23)24(27)26(21)15(2)17-8-5-4-6-9-17/h4-13,15H,1-3H3/t15-/m1/s1
Definition date:	2020-11-24
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1~{R})-1-phenylethyl]benzo[cd]indol-2-one

UCW

UCW
Name:	tert-butyl (4-(4-amino-1-(2-(4-(dimethylamino)piperidin-1-yl)ethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-yl)-2-methoxyphenyl)carbamate
Formula:	C26 H38 N8 O3
SMILES:	COc1cc(ccc1NC(=O)OC(C)(C)C)c2nn(CCN3CCC(CC3)N(C)C)c4ncnc(N)c24
InChi:	InChI=1S/C26H38N8O3/c1-26(2,3)37-25(35)30-19-8-7-17(15-20(19)36-6)22-21-23(27)28-16-29-24(21)34(31-22)14-13-33-11-9-18(10-12-33)32(4)5/h7-8,15-16,18H,9-14H2,1-6H3,(H,30,35)(H2,27,28,29)
Synonyms:	~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate
Definition date:	2021-02-10
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	~{tert}-butyl ~{N}-[4-[4-azanyl-1-[2-[4-(dimethylamino)piperidin-1-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]carbamate

UHZ

UHZ
Name:	(5-methanoyl-2-nitro-phenyl) methanesulfonate
Formula:	C8 H7 N O6 S
SMILES:	C[S](=O)(=O)Oc1cc(C=O)ccc1[N+]([O-])=O
InChi:	InChI=1S/C8H7NO6S/c1-16(13,14)15-8-4-6(5-10)2-3-7(8)9(11)12/h2-5H,1H3
Definition date:	2021-02-23
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	(5-methanoyl-2-nitro-phenyl) methanesulfonate

UXT

UXT
Name:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Formula:	C33 H43 N7 O
SMILES:	CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5cc(NCc6ccccc6)ncn5)C3
InChi:	InChI=1S/C33H43N7O/c1-32(2)12-16-38(17-13-32)22-27-8-10-28(11-9-27)40-23-31(41)37-33(24-40)14-18-39(19-15-33)30-20-29(35-25-36-30)34-21-26-6-4-3-5-7-26/h3-11,20,25H,12-19,21-24H2,1-2H3,(H,37,41)(H,34,35,36)
Definition date:	2021-03-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-[(phenylmethyl)amino]pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

UXZ

UXZ
Name:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Formula:	C27 H39 N7 O
SMILES:	CNc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:	InChI=1S/C27H39N7O/c1-26(2)8-12-32(13-9-26)17-21-4-6-22(7-5-21)34-18-25(35)31-27(19-34)10-14-33(15-11-27)24-16-23(28-3)29-20-30-24/h4-7,16,20H,8-15,17-19H2,1-3H3,(H,31,35)(H,28,29,30)
Definition date:	2021-03-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(methylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

UY2

UY2
Name:	3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one
Formula:	C26 H37 N7 O
SMILES:	CNc1cc(ncn1)N2CCC3(CC2)CN(C(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:	InChI=1S/C26H37N7O/c1-25(2)8-12-31(13-9-25)17-20-4-6-21(7-5-20)33-18-26(30-24(33)34)10-14-32(15-11-26)23-16-22(27-3)28-19-29-23/h4-7,16,19H,8-15,17-18H2,1-3H3,(H,30,34)(H,27,28,29)
Definition date:	2021-03-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	3-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-8-[6-(methylamino)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-2-one

UY5

UY5
Name:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one
Formula:	C29 H43 N7 O
SMILES:	CC(C)Nc1cc(ncn1)N2CCC3(CC2)CN(CC(=O)N3)c4ccc(CN5CCC(C)(C)CC5)cc4
InChi:	InChI=1S/C29H43N7O/c1-22(2)32-25-17-26(31-21-30-25)35-15-11-29(12-16-35)20-36(19-27(37)33-29)24-7-5-23(6-8-24)18-34-13-9-28(3,4)10-14-34/h5-8,17,21-22H,9-16,18-20H2,1-4H3,(H,33,37)(H,30,31,32)
Definition date:	2021-03-26
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,4,9-triazaspiro[5.5]undecan-2-one

UYZ

UYZ
Name:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
Formula:	C28 H37 N7 O
SMILES:	CC1(C)CCN(CC1)Cc2ccc(cc2)N3CC(=O)NC4(CCN(CC4)c5ncnc6[nH]ccc56)C3
InChi:	InChI=1S/C28H37N7O/c1-27(2)8-13-33(14-9-27)17-21-3-5-22(6-4-21)35-18-24(36)32-28(19-35)10-15-34(16-11-28)26-23-7-12-29-25(23)30-20-31-26/h3-7,12,20H,8-11,13-19H2,1-2H3,(H,32,36)(H,29,30,31)
Synonyms:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
Definition date:	2021-03-30
Last modified:	2021-09-10
Release date:	2021-09-15
Identifier:	4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7~{H}-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one

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