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: 43884 results BIRD

JEE

JEE
Name:	5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C24 H24 N6 O
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCOCC5)cc4)c3c2)c1C#N
InChi:	InChI=1S/C24H24N6O/c25-14-21-23(27-28-24(21)26)20-6-5-19-7-8-30(22(19)13-20)16-18-3-1-17(2-4-18)15-29-9-11-31-12-10-29/h1-8,13H,9-12,15-16H2,(H3,26,27,28)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEH

JEH
Name:	5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C27 H31 N7
SMILES:	CC(C)N1CCN(CC1)Cc2ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2
InChi:	InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JEK

JEK
Name:	5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C25 H26 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4)c3c2)c1C#N
InChi:	InChI=1S/C25H26N6/c26-15-22-24(28-29-25(22)27)21-9-8-20-10-13-31(23(20)14-21)17-19-6-4-18(5-7-19)16-30-11-2-1-3-12-30/h4-10,13-14H,1-3,11-12,16-17H2,(H3,27,28,29)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JET

JET
Name:	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
Formula:	C14 H14 N2 O5
SMILES:	COC(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1
InChi:	InChI=1S/C14H14N2O5/c1-19-13(17)9-20-12-4-2-3-10(5-12)8-21-14(18)11-6-15-16-7-11/h2-7H,8-9H2,1H3,(H,15,16)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	[3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate

JEW

JEW
Name:	2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
Formula:	C19 H15 N5
SMILES:	Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
InChi:	InChI=1S/C19H15N5/c20-11-15-3-1-2-4-16(15)12-24-8-7-13-5-6-14(9-18(13)24)17-10-19(21)23-22-17/h1-10H,12H2,(H3,21,22,23)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile

JF5

JF5
Name:	(phenylmethyl) 1~{H}-pyrazole-4-carboxylate
Formula:	C11 H10 N2 O2
SMILES:	O=C(OCc1ccccc1)c2c[nH]nc2
InChi:	InChI=1S/C11H10N2O2/c14-11(10-6-12-13-7-10)15-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(phenylmethyl) 1~{H}-pyrazole-4-carboxylate

JF8

JF8
Name:	5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
Formula:	C12 H9 N5
SMILES:	Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N
InChi:	InChI=1S/C12H9N5/c13-6-9-11(16-17-12(9)14)8-2-1-7-3-4-15-10(7)5-8/h1-5,15H,(H3,14,16,17)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile

JFA

JFA
Name:	1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
Formula:	C18 H14 Cl2 N4 O
SMILES:	c4cc(CC=1NC(=O)N(C=1)Cc2nc3c(n2)cccc3)c(Cl)cc4Cl
InChi:	InChI=1S/C18H14Cl2N4O/c19-12-6-5-11(14(20)8-12)7-13-9-24(18(25)21-13)10-17-22-15-3-1-2-4-16(15)23-17/h1-6,8-9H,7,10H2,(H,21,25)(H,22,23)
Definition date:	2018-09-07
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one

JFB

JFB
Name:	5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H14 N6
SMILES:	Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
InChi:	InChI=1S/C18H14N6/c19-10-15-17(22-23-18(15)20)14-2-1-13-5-8-24(16(13)9-14)11-12-3-6-21-7-4-12/h1-9H,11H2,(H3,20,22,23)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

JFE

JFE
Name:	3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
Formula:	C19 H18 N4 O
SMILES:	COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4)c1
InChi:	InChI=1S/C19H18N4O/c1-24-16-4-2-3-13(9-16)12-23-8-7-14-5-6-15(10-18(14)23)17-11-19(20)22-21-17/h2-11H,12H2,1H3,(H3,20,21,22)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine

JFT

JFT
Name:	3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
Formula:	C18 H13 Cl N6
SMILES:	Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4cccnc4)c3c2)c1C#N
InChi:	InChI=1S/C18H13ClN6/c19-15-10-25(9-11-2-1-5-22-8-11)16-6-12(3-4-13(15)16)17-14(7-20)18(21)24-23-17/h1-6,8,10H,9H2,(H3,21,23,24)
Definition date:	2019-02-19
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile

LFZ

LFZ
Name:	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid
Formula:	C16 H10 F6 O2
SMILES:	OC(=O)Cc1ccc(cc1)c2cc(cc(c2)C(F)(F)F)C(F)(F)F
InChi:	InChI=1S/C16H10F6O2/c17-15(18,19)12-6-11(7-13(8-12)16(20,21)22)10-3-1-9(2-4-10)5-14(23)24/h1-4,6-8H,5H2,(H,23,24)
Definition date:	2019-08-14
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	2-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]ethanoic acid

M96

M96
Name:	(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol
Formula:	C7 H14 O5
SMILES:	OC[CH]1C[CH](O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C7H14O5/c8-2-3-1-4(9)6(11)7(12)5(3)10/h3-12H,1-2H2/t3-,4+,5-,6-,7+/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{S},2~{R},3~{S},4~{R},5~{R})-5-(hydroxymethyl)cyclohexane-1,2,3,4-tetrol

BO0

BO0
Name:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H12 O4
SMILES:	OC[CH]1C[CH]2O[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H12O4/c8-2-3-1-4-7(11-4)6(10)5(3)9/h3-10H,1-2H2/t3-,4-,5-,6+,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{S},2~{S},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3-diol

WCO

WCO
Name:	Co-substituted alpha-Keggin
Formula:	Co O39 P W11
SMILES:	O=[W]123O[Co]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:	InChI=1S/Co.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

WNI

WNI
Name:	Ni-substituted alpha-Keggin
Formula:	Ni O39 P W11
SMILES:	O=[W]123O[Ni]456O[W]789(=O)O[W]%10%11(=O)(O1)O[W]%12%13(=O)(O2)O[W]%14%15%16(=O)O[W]%17(=O)(O4)(O3)O[W]%18%19(=O)(O[W]%20(=O)(O5)(O7)O[W]%21%22(=O)(O[W]%23(=O)(O%10)(O8)O[W](=O)(O%12)(O%14)(O%21)[O]%22%23[P](=[O]%11%13)([O]69%20)[O]%15%17%18)O%19)O%16
InChi:	InChI=1S/Ni.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

CQF

CQF
Name:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine
Formula:	C22 H21 Cl N6
SMILES:	Cn1cc(cn1)c2ccc3n4c(C)nnc4CC[CH](Nc5ccc(Cl)cc5)c3c2
InChi:	InChI=1S/C22H21ClN6/c1-14-26-27-22-10-8-20(25-18-6-4-17(23)5-7-18)19-11-15(3-9-21(19)29(14)22)16-12-24-28(2)13-16/h3-7,9,11-13,20,25H,8,10H2,1-2H3/t20-/m1/s1
Definition date:	2019-05-13
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(6~{R})-~{N}-(4-chlorophenyl)-1-methyl-8-(1-methylpyrazol-4-yl)-5,6-dihydro-4~{H}-[1,2,4]triazolo[4,3-a][1]benzazepin-6-amine

T14

T14
Name:	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
Formula:	C23 H19 F6 N3 O
SMILES:	C(F)(F)(c1ccccc1c5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4c5)F
InChi:	InChI=1S/C23H19F6N3O/c24-22(25,26)15-7-3-2-6-14(15)13-10-16(23(27,28)29)19-17(11-13)30-20(31-19)18-12-21(33-32-18)8-4-1-5-9-21/h2-3,6-7,10-11H,1,4-5,8-9,12H2,(H,30,31)
Definition date:	2019-03-08
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene

XCO

XCO
Name:	Co-substituted beta-Keggin
Formula:	Co O39 Si W11
SMILES:	O.O=[W]1234O[Co]567O[W]89(O1)O[W]%10%11(=O)(O2)O[W]%12%13%14(=O)O[W]%15%16(=O)(O8)O[W]%17%18(=O)(O5)O[W]%19%20(=O)(O6)O[W]%21%22(=O)(O3)O[W]%23%24(=O)(O%19)O[W](=O)(O%17)(O%15)(O%12)[O]%16%18[Si]([O]479)([O]%20%21%23)[O]%10%13[W](=O)(O%11)(O%22)(O%24)O%14
InChi:	InChI=1S/Co.O4Si.H2O.34O.11W/c
Definition date:	2019-06-03
Last modified:	2019-09-13
Release date:	2019-09-18

XCU

XCU
Name:	Cu-substituted alpha-Keggin
Formula:	Cu O39 P W11
SMILES:	O=[W]123O[Cu]45O[W]67(=O)O[W]89(=O)(O1)O[W]%10%11(=O)(O6)O[W]%12%13%14(=O)O[W]%15(=O)(O4)(O7)O[W]%16%17(=O)(O[W]%18(=O)(O5)(O[P](=[O]8%10)([O]%12%15%16)[O]%19%20[W]%21(=O)(O2)(O9)O[W]%19(=O)(O%18)(O%17)O[W]%20(=O)(O%11)(O%21)O%13)O3)O%14
InChi:	InChI=1S/Cu.O4P.35O.11W/c
Definition date:	2019-05-28
Last modified:	2019-09-13
Release date:	2019-09-18

AWU

AWU
Name:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate
Formula:	C15 H24 N2 O16 P2
SMILES:	C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH](O)[CH](O)[CH]1O
InChi:	InChI=1S/C15H24N2O16P2/c1-5-8(19)10(21)12(23)14(30-5)32-35(27,28)33-34(25,26)29-4-6-9(20)11(22)13(31-6)17-3-2-7(18)16-15(17)24/h2-3,5-6,8-14,19-23H,4H2,1H3,(H,25,26)(H,27,28)(H,16,18,24)/t5-,6+,8-,9+,10+,11+,12+,13+,14+/m0/s1
Definition date:	2018-12-04
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	[[(2~{R},3~{S},4~{R},5~{R})-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{R},3~{R},4~{R},5~{R},6~{S})-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl] hydrogen phosphate

E9K

E9K
Name:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol
Formula:	C7 H13 N O3
SMILES:	OC[CH]1C[CH]2N[CH]2[CH](O)[CH]1O
InChi:	InChI=1S/C7H13NO3/c9-2-3-1-4-5(8-4)7(11)6(3)10/h3-11H,1-2H2/t3-,4-,5-,6-,7-/m1/s1
Definition date:	2018-03-06
Last modified:	2019-09-13
Release date:	2019-09-18
Identifier:	(1~{R},2~{R},3~{R},4~{R},6~{R})-4-(hydroxymethyl)-7-azabicyclo[4.1.0]heptane-2,3-diol

ZP1

ZP1
Name:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid
Formula:	C18 H31 N4 O13 P3 S
SMILES:	CCO[P](O)(=O)[C](O)(CCC(O)=O)[CH]1SC(=C(C)N1Cc2cnc(C)nc2N)CCO[P](O)(=O)O[P](O)(O)=O
InChi:	InChI=1S/C18H31N4O13P3S/c1-4-33-36(26,27)18(25,7-5-15(23)24)17-22(10-13-9-20-12(3)21-16(13)19)11(2)14(39-17)6-8-34-38(31,32)35-37(28,29)30/h9,17,25H,4-8,10H2,1-3H3,(H,23,24)(H,26,27)(H,31,32)(H2,19,20,21)(H2,28,29,30)/t17-,18+/m1/s1
Definition date:	2019-03-16
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	(4~{S})-4-[(2~{R})-3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-2~{H}-1,3-thiazol-2-yl]-4-[ethoxy(oxidanyl)phosphoryl]-4-oxidanyl-butanoic acid

O0A

O0A
Name:	3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide
Formula:	C28 H26 N4 O2
SMILES:	c5c(C2C(NC(c1cc(ccc1)C)=O)C(Nc3c2c(nn3c4ccccc4)C)=O)ccc(c5)C
InChi:	InChI=1S/C28H26N4O2/c1-17-12-14-20(15-13-17)24-23-19(3)31-32(22-10-5-4-6-11-22)26(23)30-28(34)25(24)29-27(33)21-9-7-8-18(2)16-21/h4-16,24-25H,1-3H3,(H,29,33)(H,30,34)/t24-,25-/m0/s1
Definition date:	2019-06-03
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	3-methyl-N-[(4S,5S)-3-methyl-4-(4-methylphenyl)-6-oxo-1-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]benzamide

O37

O37
Name:	N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide
Formula:	C29 H31 F N4 O2
SMILES:	N(C(c1cc(C)ccc1)=O)C2C(=O)N(CC)c4c(C2c3ccc(cc3)F)c(C)nn4C5CC=CCC5
InChi:	InChI=1S/C29H31FN4O2/c1-4-33-28-24(19(3)32-34(28)23-11-6-5-7-12-23)25(20-13-15-22(30)16-14-20)26(29(33)36)31-27(35)21-10-8-9-18(2)17-21/h5-6,8-10,13-17,23,25-26H,4,7,11-12H2,1-3H3,(H,31,35)/t23-,25+,26+/m1/s1
Definition date:	2019-06-05
Last modified:	2019-09-06
Release date:	2019-09-11
Identifier:	N-[(4S,5S)-1-[(1S)-cyclohex-3-en-1-yl]-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-3-methylbenzamide

<945 946 947 948 949 950 951952953 954 955 956 957 958 959 960 >

238582

PDB entries from 2025-07-09

PDB statistics

PDBj update info

Contact PDBj

numon