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: 35611 results BIRD

RH7

RH7
Name:	methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate
Formula:	C13 H15 N3 O3
SMILES:	c41nccnc1C3CC2CN(C(OC)=O)CC2(O3)C4
InChi:	InChI=1S/C13H15N3O3/c1-18-12(17)16-6-8-4-10-11-9(14-2-3-15-11)5-13(8,7-16)19-10/h2-3,8,10H,4-7H2,1H3/t8-,10-,13+/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (5aS,8aS,10S)-8,8a,9,10-tetrahydro-5H-5a,10-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-b]pyrazine-7(6H)-carboxylate

RHG

RHG
Name:	(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine
Formula:	C10 H15 F3 N2 O3 S
SMILES:	C2NCC13C(CN(C1)S(C(F)(F)F)(=O)=O)CC(C2)O3
InChi:	InChI=1S/C10H15F3N2O3S/c11-10(12,13)19(16,17)15-4-7-3-8-1-2-14-5-9(7,6-15)18-8/h7-8,14H,1-6H2/t7-,8+,9+/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3aR,8S,9aS)-2-[(trifluoromethyl)sulfonyl]decahydro-3a,8-epoxypyrrolo[3,4-c]azocine

RHV

RHV
Name:	ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate
Formula:	C13 H18 N2 O3
SMILES:	C(C(NCC(OCC)=O)=O)(C)c1cc(C)ccn1
InChi:	InChI=1S/C13H18N2O3/c1-4-18-12(16)8-15-13(17)10(3)11-7-9(2)5-6-14-11/h5-7,10H,4,8H2,1-3H3,(H,15,17)/t10-/m1/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	ethyl N-[(2R)-2-(4-methylpyridin-2-yl)propanoyl]glycinate

RHY

RHY
Name:	1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one
Formula:	C12 H15 N3 O2
SMILES:	C321Cc4c(C(CC1CN(C2)C(C)=O)O3)ncn4
InChi:	InChI=1S/C12H15N3O2/c1-7(16)15-4-8-2-10-11-9(13-6-14-11)3-12(8,5-15)17-10/h6,8,10H,2-5H2,1H3,(H,13,14)/t8-,10-,12+/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	1-[(4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazol-6(5H)-yl]ethan-1-one

RJ4

RJ4
Name:	(4aR,7aR,9R)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carbaldehyde
Formula:	C11 H13 N3 O2
SMILES:	O=CN1C[CH]2C[CH]3O[C]2(C1)Cc4[nH]cnc34
InChi:	InChI=1S/C11H13N3O2/c15-6-14-3-7-1-9-10-8(12-5-13-10)2-11(7,4-14)16-9/h5-7,9H,1-4H2,(H,12,13)/t7-,9-,11+/m1/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08

RJ7

RJ7
Name:	ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate
Formula:	C10 H12 F N O3
SMILES:	c1(cnccc1)C(C(C(OCC)=O)F)O
InChi:	InChI=1S/C10H12FNO3/c1-2-15-10(14)8(11)9(13)7-4-3-5-12-6-7/h3-6,8-9,13H,2H2,1H3/t8-,9-/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	ethyl (2S,3S)-2-fluoro-3-hydroxy-3-(pyridin-3-yl)propanoate

RJD

RJD
Name:	(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide
Formula:	C15 H26 N4 O2
SMILES:	C1(CC1)NC(C3(CN(C(NCC2CC2)=O)C(C)CN3)C)=O
InChi:	InChI=1S/C15H26N4O2/c1-10-7-17-15(2,13(20)18-12-5-6-12)9-19(10)14(21)16-8-11-3-4-11/h10-12,17H,3-9H2,1-2H3,(H,16,21)(H,18,20)/t10-,15-/m0/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3S,6S)-N~3~-cyclopropyl-N~1~-(cyclopropylmethyl)-3,6-dimethylpiperazine-1,3-dicarboxamide

RJG

RJG
Name:	(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one
Formula:	C16 H18 N2 O
SMILES:	N13C5CC2CNCC12C(CC5c4c(C3)cccc4)=O
InChi:	InChI=1S/C16H18N2O/c19-15-6-13-12-4-2-1-3-10(12)8-18-14(13)5-11-7-17-9-16(11,15)18/h1-4,11,13-14,17H,5-9H2/t11-,13-,14-,16+/m1/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3aR,10R,10aR,11aR)-1,2,3,5,10,10a,11,11a-octahydro-3a,10-ethanopyrrolo[3',4':4,5]pyrrolo[1,2-b]isoquinolin-13-one

RJJ

RJJ
Name:	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide
Formula:	C16 H25 N3 O
SMILES:	c1cc(ccc1)CNC(C2(CC)CCN(C)CCN2)=O
InChi:	InChI=1S/C16H25N3O/c1-3-16(9-11-19(2)12-10-18-16)15(20)17-13-14-7-5-4-6-8-14/h4-8,18H,3,9-13H2,1-2H3,(H,17,20)/t16-/m1/s1
Definition date:	2020-02-12
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(5R)-N-benzyl-5-ethyl-1-methyl-1,4-diazepane-5-carboxamide

RK1

RK1
Name:	(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide
Formula:	C17 H25 N3 O
SMILES:	C(C1(CC=NCCN1CC)C(=O)NCc2ccccc2)C
InChi:	InChI=1S/C17H25N3O/c1-3-17(10-11-18-12-13-20(17)4-2)16(21)19-14-15-8-6-5-7-9-15/h5-9,11H,3-4,10,12-14H2,1-2H3,(H,19,21)/t17-/m1/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(7R)-N-benzyl-1,7-diethyl-2,3,6,7-tetrahydro-1H-1,4-diazepine-7-carboxamide

RK7

RK7
Name:	ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate
Formula:	C10 H11 Br F N O3
SMILES:	C(O)(C(C(OCC)=O)F)c1ccc(cn1)Br
InChi:	InChI=1S/C10H11BrFNO3/c1-2-16-10(15)8(12)9(14)7-4-3-6(11)5-13-7/h3-5,8-9,14H,2H2,1H3/t8-,9+/m1/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	ethyl (2R,3S)-3-(5-bromopyridin-2-yl)-2-fluoro-3-hydroxypropanoate

RKG

RKG
Name:	methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate
Formula:	C12 H15 N3 O3
SMILES:	C3C21C(CN(C(OC)=O)C1)CC(O2)c4c3ncn4
InChi:	InChI=1S/C12H15N3O3/c1-17-11(16)15-4-7-2-9-10-8(13-6-14-10)3-12(7,5-15)18-9/h6-7,9H,2-5H2,1H3,(H,13,14)/t7-,9-,12+/m0/s1
Definition date:	2020-02-13
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (4aS,7aS,9S)-3,4,7,7a,8,9-hexahydro-4a,9-epoxypyrrolo[3',4':4,5]cyclohepta[1,2-d]imidazole-6(5H)-carboxylate

RQP

RQP
Name:	(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione
Formula:	C15 H19 F N2 O4
SMILES:	C(C2(Cc1ccc(cc1)F)C(=O)N(CCOC)C(N2)=O)CO
InChi:	InChI=1S/C15H19FN2O4/c1-22-9-7-18-13(20)15(6-8-19,17-14(18)21)10-11-2-4-12(16)5-3-11/h2-5,19H,6-10H2,1H3,(H,17,21)/t15-/m0/s1
Definition date:	2020-02-21
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(5R)-5-[(4-fluorophenyl)methyl]-5-(2-hydroxyethyl)-3-(2-methoxyethyl)imidazolidine-2,4-dione

CV5

CV5
Name:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
Formula:	C30 H32 N4 O5
SMILES:	COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4)c3C2)c5ccccc15
InChi:	InChI=1S/C30H32N4O5/c1-39-27-12-11-21(22-9-5-6-10-23(22)27)18-33-14-13-26-24(19-33)29(32-34(26)15-16-35)30(38)31-25(17-28(36)37)20-7-3-2-4-8-20/h2-12,25,35H,13-19H2,1H3,(H,31,38)(H,36,37)/t25-/m0/s1
Definition date:	2017-12-06
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid

D4O

D4O
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C17 H22 O4
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H22O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7,9-11,14,18-19H,2-6,8H2,1H3/t10-,11-,14-/m0/s1
Definition date:	2019-06-27
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4U

D4U
Name:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one
Formula:	C16 H20 O4
SMILES:	Oc1cc(O)c2C(=O)O[CH](CC3CCCCC3)Cc2c1
InChi:	InChI=1S/C16H20O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7,9-10,13,17-18H,1-6,8H2/t13-/m0/s1
Definition date:	2019-06-28
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-(cyclohexylmethyl)-6,8-bis(oxidanyl)-3,4-dihydroisochromen-1-one

D4X

D4X
Name:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one
Formula:	C17 H23 N O3
SMILES:	C[CH]1CCC[CH](C1)C[CH]2Cc3cc(O)cc(O)c3C(=O)N2
InChi:	InChI=1S/C17H23NO3/c1-10-3-2-4-11(5-10)6-13-7-12-8-14(19)9-15(20)16(12)17(21)18-13/h8-11,13,19-20H,2-7H2,1H3,(H,18,21)/t10-,11-,13-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	(3~{S})-3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)-3,4-dihydro-2~{H}-isoquinolin-1-one

D5F

D5F
Name:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C17 H20 O4
SMILES:	C[CH]1CCC[CH](C1)CC2=Cc3cc(O)cc(O)c3C(=O)O2
InChi:	InChI=1S/C17H20O4/c1-10-3-2-4-11(5-10)6-14-8-12-7-13(18)9-15(19)16(12)17(20)21-14/h7-11,18-19H,2-6H2,1H3/t10-,11-/m0/s1
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-[[(1~{S},3~{S})-3-methylcyclohexyl]methyl]-6,8-bis(oxidanyl)isochromen-1-one

D5O

D5O
Name:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one
Formula:	C16 H18 O4
SMILES:	Oc1cc(O)c2C(=O)OC(=Cc2c1)CC3CCCCC3
InChi:	InChI=1S/C16H18O4/c17-12-7-11-8-13(6-10-4-2-1-3-5-10)20-16(19)15(11)14(18)9-12/h7-10,17-18H,1-6H2
Definition date:	2019-07-03
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	3-(cyclohexylmethyl)-6,8-bis(oxidanyl)isochromen-1-one

C1U

C1U
Name:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14-/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{S},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

C3L

C3L
Name:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid
Formula:	C18 H26 O6
SMILES:	C[CH](O)CCC[CH](O)CCCC=Cc1cc(O)cc(O)c1C(O)=O
InChi:	InChI=1S/C18H26O6/c1-12(19)6-5-9-14(20)8-4-2-3-7-13-10-15(21)11-16(22)17(13)18(23)24/h3,7,10-12,14,19-22H,2,4-6,8-9H2,1H3,(H,23,24)/b7-3+/t12-,14+/m0/s1
Definition date:	2019-04-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[(~{E},6~{R},10~{S})-6,10-bis(oxidanyl)undec-1-enyl]-4,6-bis(oxidanyl)benzoic acid

5U0

5U0
Name:	s-farnesyl-l-cysteine methyl ester
Formula:	C19 H33 N O2 S
SMILES:	COC(=O)[CH](N)CSCC=C(C)CCC=C(C)CCC=C(C)C
InChi:	InChI=1S/C19H33NO2S/c1-15(2)8-6-9-16(3)10-7-11-17(4)12-13-23-14-18(20)19(21)22-5/h8,10,12,18H,6-7,9,11,13-14,20H2,1-5H3/b16-10+,17-12+/t18-/m0/s1
Definition date:	2015-12-02
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	methyl (2~{R})-2-azanyl-3-[(2~{E},6~{E})-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanyl-propanoate

EVC

EVC
Name:	N-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O4 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCN(C)CC4)c(OCCN5CCOCC5)c3)n2
InChi:	InChI=1S/C28H39N9O4S/c1-3-31-42(38,39)26-7-5-4-6-23(26)33-28-30-21-29-27(34-28)32-22-8-9-24(37-12-10-35(2)11-13-37)25(20-22)41-19-16-36-14-17-40-18-15-36/h4-9,20-21,31H,3,10-19H2,1-2H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[4-(4-methylpiperazin-1-yl)-3-(2-morpholin-4-ylethoxy)phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVL

EVL
Name:	N-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide
Formula:	C28 H39 N9 O3 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2ncnc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)n2
InChi:	InChI=1S/C28H39N9O3S/c1-4-31-41(38,39)26-8-6-5-7-23(26)33-28-30-20-29-27(34-28)32-21-9-10-24(25(19-21)40-3)37-13-11-22(12-14-37)36-17-15-35(2)16-18-36/h5-10,19-20,22,31H,4,11-18H2,1-3H3,(H2,29,30,32,33,34)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	~{N}-ethyl-2-[[4-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonamide

EVR

EVR
Name:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-N-ethyl-benzenesulfonamide
Formula:	C39 H52 N8 O5 S
SMILES:	CCN[S](=O)(=O)c1ccccc1Nc2nc(Nc3ccc(N4CCC(CC4)N5CCN(C)CC5)c(OC)c3)ncc2CCc6cc(OC)cc(OC)c6
InChi:	InChI=1S/C39H52N8O5S/c1-6-41-53(48,49)37-10-8-7-9-34(37)43-38-29(12-11-28-23-32(50-3)26-33(24-28)51-4)27-40-39(44-38)42-30-13-14-35(36(25-30)52-5)47-17-15-31(16-18-47)46-21-19-45(2)20-22-46/h7-10,13-14,23-27,31,41H,6,11-12,15-22H2,1-5H3,(H2,40,42,43,44)
Definition date:	2020-02-05
Last modified:	2020-04-03
Release date:	2020-04-08
Identifier:	2-[[5-[2-(3,5-dimethoxyphenyl)ethyl]-2-[[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]amino]pyrimidin-4-yl]amino]-~{N}-ethyl-benzenesulfonamide

<750 751 752 753 754 755 756757758 759 760 761 762 763 764 765 >

225946

PDB entries from 2024-10-09

PDB statistics

PDBj update info

Contact PDBj

numon